Publications by authors named "Anubha Srivastava"

28 Publications

  • Page 1 of 1

Molecular Structure, Spectral Investigations, Hydrogen Bonding Interactions and Reactivity-Property Relationship of Caffeine-Citric Acid Cocrystal by Experimental and DFT Approach.

Front Chem 2021 26;9:708538. Epub 2021 Jul 26.

Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden.

The pharmaceutical cocrystal of caffeine-citric acid (CAF-CA, Form II) has been studied to explore the presence of hydrogen bonding interactions and structure-reactivity-property relationship between the two constituents CAF and Citric acid. The cocrystal was prepared by slurry crystallization. Powder X-ray diffraction (PXRD) analysis was done to characterize CAF-CA cocrystal. Also, differential scanning calorimetry (DSC) confirmed the existence of CAF-CA cocrystal. The vibrational spectroscopic (FT-IR and FT-Raman) signatures and quantum chemical approach have been used as a strategy to get insights into structural and spectral features of CAF-CA cocrystal. There was a good correlation among the experimental and theoretical results of dimer of cocrystal, as this model is capable of covering all nearest possible interactions present in the crystal structure of cocrystal. The spectroscopic results confirmed that (O33-H34) mode forms an intramolecular (C25 = O28∙∙∙H34-O33), while (O26-H27) (O39-H40) and (O43-H44) groups form intermolecular hydrogen bonding (O26-H27∙∙∙N24-C22, O39-H40∙∙∙O52 = C51 and O43-H44∙∙∙O86 = C83) in cocrystal due to red shifting and increment in bond length. The quantum theory of atoms in molecules (QTAIM) analysis revealed (O88-H89∙∙∙O41) as strongest intermolecular hydrogen bonding interaction with interaction energy -12.4247 kcal mol in CAF-CA cocrystal. The natural bond orbital analysis of the second-order theory of the Fock matrix highlighted the presence of strong interactions (N∙∙∙H and O∙∙∙H) in cocrystal. The HOMO-LUMO energy gap value shows that the CAF-CA cocrystal is more reactive, less stable and softer than CAF active pharmaceutical ingredients. The electrophilic and nucleophilic reactivities of atomic sites involved in intermolecular hydrogen bond interactions in cocrystal have been demonstrated by mapping electron density isosurfaces over electrostatic potential i.e. plotting molecular electrostatic potential (MESP) map. The molar refractivity value of cocrystal lies within the set range by Lipinski and hence it may be used as orally active form. The results show that the physicochemical properties of CAF-CA cocrystal are enhanced in comparison to CAF (API).
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http://dx.doi.org/10.3389/fchem.2021.708538DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8350318PMC
July 2021

Evaluation of efficacy of Valsalva for attenuating needle puncture pain in first time nonremunerated voluntary plateletpheresis donors: A prospective, randomized controlled trial.

Asian J Transfus Sci 2021 Jan-Jun;15(1):68-74. Epub 2021 Jun 12.

Department of Anaesthesiology, Sanjay Gandhi Postgraduate Institute of Medical Sciences, Lucknow, Uttar Pradesh, India.

Background: Plateletpheresis is generally safe but may have adverse reactions. Adverse reactions can negatively influence donor recruitment and retention. Valsalva is a proven method of attenuating pain caused by venipuncture.

Aims: The aim was to evaluate the efficacy of the Valsalva maneuver on the attenuation of needle pain and donor anxiety.

Settings And Design: This prospective randomized controlled trial was conducted between November 2015 and April 2016 at the Department of Transfusion Medicine.

Subjects And Methods: One-hundred and sixty consecutive donors were grouped into control group (C) and Valsalva group (V) each of sample size 80. The Valsalva group performed a Valsalva maneuver and control did nothing before the venipuncture. Anxiety and pain were scored using a 10 cm visual analog scale (VAS). Severity was graded as VAS = 0 defines no pain and anxiety, VAS = 1-3 as mild pain and anxiety, VAS = 4-6 as moderate pain and anxiety, VAS = 7-9 as severe pain and anxiety, whereas VAS = 10 denotes extreme pain and anxiety.

Statistical Analysis: Statistical Package for Social Sciences, version 23 was used for analysis. Independent samples -test/Mann-Whitney U-test was used to compare between treatment and control group, whereas the Wilcoxon signed-rank test was used to test the difference between pre- and postobservations.

Results: In the Valsalva group, post-Valsalva anxiety levels were significantly reduced to (1 [0-2]) from their pre-Valsalva values of (2 [0-3]); ( < 0.001). Pain was significantly lower (2[1-2]) in Valsalva group compared to control (4[2-5]); ( < 0.001).

Conclusions: Valsalva reduced both severity of venipuncture pain and anxiety. Valsalva can be performed by donors as it is an easy, painless, and nonpharmacological method of pain and anxiety attenuation.
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http://dx.doi.org/10.4103/ajts.AJTS_95_20DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8294442PMC
June 2021

Association of Serum Prolactin with Troponin-I in Acute Myocardial Infarction.

J Assoc Physicians India 2019 Jul;67(7):100

Associate Prof. Medicine, MLNMC, Allahabad, Uttar Pradesh.

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July 2019

Abacavir-based Regimen for HIV-infected Children and Adolescents.

Indian Pediatr 2019 08;56(8):685-686

Department of Pediatrics, MLN Medical College, Allahabad, Uttar Pradesh, India.

We studied 48 children receiving abacavir-based HAART regimen, over a period of one-year for side effects and failure rates. None of the children developed hypersensitivity reaction. The CD4 count significantly improved from the time of enrolment till 12 months of therapy while the failure rate was 14.5%.
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August 2019

Study of molecular structure and hydrogen bond interactions in dipfluzine-benzoic acid (DIP-BEN) cocrystal using spectroscopic and quantum chemical method.

Spectrochim Acta A Mol Biomol Spectrosc 2019 Jun 6;216:7-14. Epub 2019 Mar 6.

School of Pharmaceutical Sciences, Hebei Medical University, Shijiazhuang 050017, China.

The purpose of this article is to predict the molecular structure of the cocrystal of dipfluzine-benzoic acid (DIP-BEN) through computational approach (DFT calculations) and validate it using vibrational spectroscopic studies. The molecular structure of the DIP-BEN cocrystal has been predicted by forming models on the basis of the active sites available to form H-bonds between dipfluzine (DIP) and benzoic acid (BEN). Conformational study has been performed and potential energy surface scans are plotted around the flexible bonds of the cocrystal molecule and three stable conformers have been obtained. Quantum theory of atoms in molecules (QTAIM) explains that all the interactions are medium and partially covalent in nature. Natural bond orbital analysis of the second order perturbation theory of the Fock matrix suggests that interactions LP (2) O2 → σ*(O74H75) and LP (2) F1 → σ* (O89H90) are responsible for the stabilization of the molecule. The HOMO and LUMO energies and electronic charge transfer (ECT) confirms that charge flows from BEN to DIP. Global reactivity descriptor parameters suggest that DIP-BEN cocrystal is softer, thus more reactive in comparison to DIP. Local reactivity descriptor parameter is used to predict reactive sites of the cocrystal. The experimental and theoretical results support the formation of cocrystal through strong hydrogen bond (O89H90⋯F1 and O74H75⋯O2) interactions present in cocrystal.
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http://dx.doi.org/10.1016/j.saa.2019.01.092DOI Listing
June 2019

Spectroscopic and molecular structure (monomeric and dimeric model) investigation of Febuxostat: A combined experimental and theoretical study.

Spectrochim Acta A Mol Biomol Spectrosc 2018 Oct 22;203:1-12. Epub 2018 May 22.

Department of Pharmaceutics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar, Punjab 160062, India.

Febuxostat (FXT) is a urate-lowering drug and xanthine oxidase inhibitor which is used for the treatment of hyperuricemia and gout caused by increased levels of uric acid in the blood (hyperuricemia). The present study aims to provide deeper knowledge of the structural, vibrational spectroscopic and physiochemical properties of FXT based on monomeric and dimeric model with the aid of combination of experimental and computational methods. The conformational analysis of form Q has been done to predict the possible structure of unknown form A. Vibrational spectra of form A and Q has been compared to get an idea of hydrogen bonding interactions of form A. A computational study of FXT has been executed at different level (B3LYP, M06-2X, WB97XD) of theory and 6-31 G (d, p) basis set for dimeric model to elucidate the nature of intermolecular hydrogen bond. The red shift observed in the stretching modes of OH, CO groups and blue shift in stretching mode of CN group in experimental as well as in theoretical spectra explains the involvement of these groups in intermolecular hydrogen bonding. NBO analysis shows that change in electron density (ED) in the lone pair orbital to σ* antibonding orbital (LP1 (N39) → σ* (O3-H38)) with maximum value of E(2) energy confirms the presence of hydrogen bond (N39⋯H38-O3) leading to dimer formation. Study of topological parameters was executed for dimer using Bader's atoms in molecules (AIM) theory predicting the partially covalent nature of hydrogen bonds present in the molecule. The study of molecular electrostatic potential surface (MEPS) map ascertains that the CO, CN group are prone to electrophilic attack and OH group is active towards nucleophilic attack. The lower energy band gap and higher value of softness of dimeric model of FXT indicates its more reactivity, polarisability than monomeric model. The local reactivity descriptors predict the order of reactive sites towards electrophilic, nucleophilic and radical attack. An investigation made to determine the ligand protein interaction of FXT through docking with different molecular targets reveals the inhibitive as well as antibacterial nature of FXT.
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http://dx.doi.org/10.1016/j.saa.2018.05.074DOI Listing
October 2018

A combined experimental (IR, Raman and UV-Vis) and quantum chemical study of canadine.

Spectrochim Acta A Mol Biomol Spectrosc 2018 Feb 4;191:249-258. Epub 2017 Oct 4.

Departamento de Fisica, Universidate Federal do Ceará, C. P. 6030, 60.455-900, Fortaleza, CE, Brazil.

Plant based natural products cover a major sector of the medicinal field, as such focus on plant research has been increased all over the world. As an attempt to aid that research, we have performed structural and spectroscopic analysis of a natural product, an alkaloid: canadine. Both ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP using 6-311++G(d,p) basis set were used for the calculations. The calculated vibrational frequencies were scaled and compared with the experimental infrared and Raman spectra. The complete vibrational assignments were made using potential energy distribution. The structure-activity relation has also been interpreted by mapping electrostatic potential surface and evaluating the reactivity descriptors, which are valuable information for quality control of medicines and drug-receptor interactions. Natural bond orbital analysis has also been performed to understand the stability and hyperconjugative interactions of the molecule. Furthermore, UV-Vis spectra have been recorded in an ethanol solvent (EtOH) and the electronic property has been analyzed employing TD-DFT for both gaseous and solvent phase. The HOMO and LUMO calculation with their energy gap show that charge transfer occurs within the molecule. Additionally, the nonlinear optical properties of the title compound have been interpreted that predicts it's the best candidate for the NLO materials.
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http://dx.doi.org/10.1016/j.saa.2017.10.008DOI Listing
February 2018

Metabolic Derangement in Acute and Chronic Liver Disorders.

Indian J Endocrinol Metab 2017 Sep-Oct;21(5):695-698

Department of Medicine, Motilal Nehru Medical College, Allahabad, Uttar Pradesh, India.

Aims: This study aims to assess glycemic and lipid derangement in acute and chronic liver disorders.

Materials And Methods: A cross-sectional study was conducted on 104 patients diagnosed with acute or chronic liver disorder. Acute liver disease (ALD) patients were 40 and chronic liver disease (CLD) patients were 64.

Results: The mean value of fasting plasma glucose (FPG) in patients with ALD was 91.8 ± 5.4 mg/dl and in CLD was 115.7 ± 17.9 mg/dl, the difference was significant. The mean value of A1c was 4.3 ± 0.6 in ALD and 6.1 ± 0.8 in CLD, the difference was significant. In patients with CLD mean cholesterol was higher 177.4 ± 28.8 mg/dl when compared to ALD 140 ± 35.1 mg/dl, but the difference was not significant. ALD patients' high-density lipoprotein (HDL) was 50.4 ± 5.1 mg/dl, and in CLD patients, HDL was 44.4 ± 6.1 mg/dl. In CLD mean triglyceride (T) was 148.9 ± 6.4 mg/dl while in ALD T was 134.8 ± 14.2 mg/dl, the difference was significant.

Conclusions: CLD is associated with glycemic derangement demonstrated by deranged FPG and A1c. In patients of ALD, no metabolic derangement was observed.
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http://dx.doi.org/10.4103/ijem.IJEM_146_17DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5628538PMC
October 2017

Double Dose Versus Standard Dose Hepatitis B Vaccine in HIV-infected Children: A Randomized Controlled Trial.

Indian Pediatr 2017 12 24;54(12):1017-1020. Epub 2017 Aug 24.

Department of Pediatrics, MLN Medical College, Allahabad, Uttar Pradesh, India. Correspondence to: Prof Ruchi Rai, A-77, Sector 21, Jalvayu Vihar, NOIDA 201303, Uttar Pradesh, India.

Objective: To compare the efficacy of double dose (20 µg) with standard dose (10 µg) of hepatitis B vaccine in HIV-infected children.

Methods: Unvaccinated HIV-infected children were randomized to receive 3 doses of double dose (N=27) or standard dose (N=28) of recombinant Hepatitis B vaccine. Anti-HBs antibody titres were measured 3 mo after the last dose. An antibody titre ≥10 mIU/mL 12 weaks after the third dose was considered as serporotection.

Results: Seroprotection was achieved by 17 (60.7%) children in standard dose group against 20 (74%) in the double dose group [RR (95%CI) 0.8 (0.17-1.7); P=0.29]. CD4 count < 500 cells/mm3 was significantly associated with lower rates of seroprotection.

Conclusion: Double dose of hepatitis B vaccine does not seem to provide any advantage when compared to standard dose in HIV-infected children.
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http://dx.doi.org/10.1007/s13312-017-1203-2DOI Listing
December 2017

Spectroscopic (far or terahertz, mid-infrared and Raman) investigation, thermal analysis and biological activity of piplartine.

Spectrochim Acta A Mol Biomol Spectrosc 2017 Sep 5;184:368-381. Epub 2017 May 5.

Instituto de Física de São Carlos, Universidade de São Paulo, CP. 369, 13560-970, São Carlos, SP, Brazil.

Research in the field of medicinal plants including Piper species like long pepper (Piper longum L.- Piperaceae) is increasing all over the world due to its use in traditional and Ayurvedic medicine. Piplartine (piperlongumine, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone), a biologically active alkaloid/amide was isolated from the phytochemical investigations of Piper species, as long pepper. This alkaloid has cytotoxic, anti-fungal, anti-diabetic, anti-platelet aggregation, anti-tumoral, anxiolytic, anti-depressant, anti-leishmanial, and genotoxic activities, but, its anticancer property is the most promising and has been widely explored. The main purpose of the work is to present a solid state characterization of PPTN using thermal analysis and vibrational spectroscopy. Quantum mechanical calculations based on the density functional theory was also applied to investigate the molecular conformation and vibrational spectrum, which was compared with experimental results obtained by Raman scattering, far (terahertz) and mid-infrared adsorption spectroscopy. NBO analysis has been performed which predict that most intensive interactions in PPTN are the hyperconjugative interactions between n(1) N6 and π*(O1C7) having delocalization energy of 50.53kcal/mol, Topological parameters have been analyzed using 'AIM' analysis which governs the three bond critical points (BCPs), one di-hydrogen, and four ring critical points (RCPs). MEP surface has been plotted which forecast that the most negative region is associated with the electronegative oxygen atoms (sites for nucleophilic activity). Theoretically, to confirm that the title compound has anti-cancer, anti-diabetic and anti-platelet aggregation activities, it was analyzed by molecular docking interactions with the corresponding target receptors. The obtained values of H-bonding parameters and binding affinity prove that its anti-cancer activity is the more prominent than the other properties.
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http://dx.doi.org/10.1016/j.saa.2017.05.007DOI Listing
September 2017

Prevalence of hypothyroidism in diabetic kidney disease and effect of thyroid hormone replacement on estimate glomerular filtration rate.

Indian J Endocrinol Metab 2016 Nov-Dec;20(6):795-798

Department of Medicine, MLN Medical College and SRN Hospital, Allahabad, Uttar Pradesh, India.

Aims: To determine the prevalence of subclinical and overt hypothyroidism in diabetic kidney disease (DKD) and effect of thyroid hormone replacement on progression of DKD.

Materials And Methods: A prospective cohort study on 41 adult DKD patients who were screened for hypothyroidism. Hypothyroid DKD patients were started on levothyroxine replacement and were reviewed after 3 and 6 months.

Results: Of the total population, 14 (34.1%) cases were hypothyroid, among whom 12 (29.3%) cases were subclinical, and 2 (4.8%) were overt hypothyroidism. Prevalence of hypothyroidism and mean thyroid stimulating hormone levels increased with increasing severity of DKD. There were 2 (14.3%) hypothyroid cases in stage 3b, 4 (28.5%) cases in stage 4, and 8 (57.2%) in stage 5 DKD. The mean estimate glomerular filtration rate (ml/min/1.73 m) at baseline was 13.6 ± 13.3 which increased to 16.4 ± 14.5 and 21.2 ± 15.3 after 3 and 6 months of thyroid hormone replacement therapy (THRT), respectively ( < 0.001).

Conclusions: Hypothyroidism is commonly associated with DKD. Prevalence of hypothyroidism increased with declining renal function. THRT significantly improved renal function in DKD patients with hypothyroidism after 3 and 6 months of therapy.
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http://dx.doi.org/10.4103/2230-8210.192893DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5105563PMC
November 2016

A Clinico-Epidemiological Profile of Neuroparalytic Snake Bite: Using Low Dose ASV in a Tertiary Care Centre from North India.

J Assoc Physicians India 2016 Aug;64(8):16-20

Assistant Professor, Department of Medicine, MLN Medical College Allahabad, Uttar Pradesh.

Objective: Snake bite in India is a common medical emergency and an occupational hazard for majority of Indian population especially farmers. Epidemiological data on snake bite from the North India is sparse. Hence we conducted this study to find clinico-epidemiological profile of neuroparalytic snake bite.

Methods: This is a record-based, descriptive study carried out at the Department of Medicine, M.L.N. Medical College and associated Swaroop Rani Nehru Hospital, Allahabad, U.P. (India) which is a tertiary care hospital of north India.. This study describes the epidemiology, arrival delays and the outcome of neuroparalytic snakebites with low dose ASV along with ventilatory support.

Results: Among the total 113 cases of neuroparalytic snake bite victims (56.63%) were males aged 21-40 years. Majorities of the victims were bitten outdoor (63.71%) and most of the bites occurred on the lower limbs (83%). The highest number of cases occurred during the monsoon season of July-September. Most of the victims were farmers (53.44%) and labourers (30.55%), which suggested that snake bite was an occupational hazard. Mean dose of ASV administered was 16.99 vials. The percentage of patients requiring intensive care and ventilatory support were (40.70%) and the total percentage of patients showing recovery was (84.07%). The most important positive prognostic factor was reaching hospital within 7 hours.

Conclusions: Snake bite can be viewed as an occupational hazard among farmers and labourers. Delay in reaching hospital in time where definite treatment and care can be done was identified as the most important cause of mortality. Low dose ASV administration and ventilatory support can provide sufficient cure if patients reach on time. Public health programs regarding the prevention and the importance of the early arrival to the hospital should be emphasized.
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August 2016

Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach.

Spectrochim Acta A Mol Biomol Spectrosc 2017 Feb 19;173:390-399. Epub 2016 Sep 19.

Department of Physics, University of Lucknow, 226007 Lucknow, India.

The investigations of structural conformers, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. In the present work, the 2D potential energy surface (PES) scan has been performed on the dihedral angles C6O4S1C5 and C25S22O19C16 to find the stable conformers of busulfan. In order to show the effects of long range interactions, the structures on the global minima of PES scan have been further optimized by B3LYP/6-311++G(d,p) method with and without empirical dispersion functional in Gaussian 09W package. The presence of n→σ* and σ→σ* interactions which lead to stability of the molecule have been predicted by natural bond orbital analysis. The strong and weak hydrogen bonds between the functional groups of busulfan were analyzed using quantum topological atoms in molecules analysis. In order to study the long-range forces, such as van der Waals interactions, steric effect in busulfan, the reduced density gradient as well as isosurface defining these interactions has been plotted using Multiwfn software. The spectroscopic characterization on the solid phase of busulfan has been studied by experimental FT-IR and FT-Raman spectra. From the C and H NMR spectra, the chemical shifts of individual C and H atoms of busulfan have been predicted. The maximum absorption wavelengths corresponding to the electronic transitions between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of busulfan have been found by UV-vis spectrum.
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http://dx.doi.org/10.1016/j.saa.2016.09.031DOI Listing
February 2017

Thromboelastography as a tool for quality check of apheresis platelets.

Asian J Transfus Sci 2016 Jul-Dec;10(2):111-2

Department of Transfusion Medicine, Sanjay Gandhi Postgraduate Institute of Medical Sciences, Lucknow, Uttar Pradesh, India.

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http://dx.doi.org/10.4103/0973-6247.187945DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4993077PMC
September 2016

Association of helicobacter pylori infection with type 2 diabetes.

Indian J Endocrinol Metab 2014 Sep;18(5):694-9

Department of Medicine, Moti Lal Nehru Medical College, Swaroop Rani Nehru Hospital, Allahabad, Uttar Pradesh, India.

Introduction: Helicobacter pylori (H. pylori) infection has been associated with increased levels of inflammatory cytokines and subsequent insulin resistance and epidemiologically linked to type 2 diabetes.

Objectives: To study the prevalence rate of H. pylori infection in type 2 diabetes and its relation with HbA1C levels.

Materials And Methods: In this cross-sectional case-control study, 80 patients (≥18 years) who met the Americans with Disabilities Act (ADA) criteria for diabetes were recruited. Similarly, 60 age, sex, and education matched healthy controls were taken. They were tested for H. pylori infection by rapid urease test, histological examination of antral endoscopic biopsy specimens and serology. The relationship between H. pylori infection and levels of plasma glucose and HbA1C was assessed.

Results: Out of the 80 patients of type 2 diabetes, H. pylori infection was found in 62 (77.5%) while it was present in only 35 (58.3%) of 60 controls, which was found to be significant (Chi-square test: 5.919, df = 1, P value = 0.015). Mean HbA1C among diabetics with H. pylori infection was 8.19 ± 1.16% and without H. pylori infection was 6.9 ± 0.84% (t = 4.3872, P value = 0.0001).

Conclusions: Prevalence of H. pylori infection was significantly higher in diabetes as compared to controls. Presence of H. pylori infection significantly correlated with the level of HbA1C.
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http://dx.doi.org/10.4103/2230-8210.139235DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4171894PMC
September 2014

An experience of facility-based management of severe acute malnutrition in children aged between 6-59 months adopting the World Health Organization recommendations.

Indian Pediatr 2014 Jun;51(6):481-3

Department of Pediatrics, MLN Medical College, Allahabad, Uttar Pradesh, India. Correspondence to: Dr Manisha Maurya, 372/14 A Shivkuti, Teliarganj, Allahabad, Uttar Pradesh, India.

Objective: To study the output indicators of a nutritional rehabilitation center to assess its performance.

Methods: Data of 182 children aged between 6-59 months with severe acute malnutrition in a nutritional rehabilitation center were analyzed retrospectively. Identification and treatment of severe acute malnutrition was done according to World Health Organization recommendations.

Results: The recovery rate, death rate, defaulter rate, mean (SD) weight gain and mean (SD) duration of stay in the nutritional rehabilitation center were 68%, 2.2%, 4.4%, 13.0 (9.0) g/kg/d, 12.7 (6.8) days, respectively.

Conclusion: Nutritional rehabilitation centers are effective in management of severe malnutrition.
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http://dx.doi.org/10.1007/s13312-014-0432-xDOI Listing
June 2014

Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations.

Spectrochim Acta A Mol Biomol Spectrosc 2014 Nov 14;132:615-28. Epub 2014 May 14.

Medicinal and Process Chemistry Division, Central Drug Research Institute, Sector 10, Jankipuram Extension, Lucknow 226 031, Uttar Pradesh, India.

In the present work, a detailed conformational study of cladrin (3-(3,4-dimethoxy phenyl)-7-hydroxychromen-4-one) has been done by using spectroscopic techniques (FT-IR/FT-Raman/UV-Vis/NMR) and quantum chemical calculations. The optimized geometry, wavenumber and intensity of the vibrational bands of the cladrin in ground state were calculated by density functional theory (DFT) employing 6-311++G(d,p) basis sets. The study has been focused on the two most stable conformers that are selected after the full geometry optimization of the molecule. A detailed assignment of the FT-IR and FT-Raman spectra has been done for both the conformers along with potential energy distribution for each vibrational mode. The observed and scaled wavenumber of most of the bands has been found to be in good agreement. The UV-Vis spectrum has been recorded and compared with calculated spectrum. In addition, 1H and 13C nuclear magnetic resonance spectra have been also recorded and compared with the calculated data that shows the inter or intramolecular hydrogen bonding. The electronic properties such as HOMO-LUMO energies were calculated by using time-dependent density functional theory. Molecular electrostatic potential has been plotted to elucidate the reactive part of the molecule. Natural bond orbital analysis was performed to investigate the molecular stability. Non linear optical property of the molecule have been studied by calculating the electric dipole moment (μ) and the first hyperpolarizability (β) that results in the nonlinearity of the molecule.
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http://dx.doi.org/10.1016/j.saa.2014.04.182DOI Listing
November 2014

Nutritional rehabilitation of children < 6 mo with severe acute malnutrition.

Indian J Pediatr 2014 Aug 23;81(8):805-7. Epub 2013 Nov 23.

Department of Pediatrics, M. L. N. Medical College, Allahabad, Uttar Pradesh, 211001, India.

The authors studied the outcome of 108 infants <  6 mo with severe acute malnutrition (SAM) admitted in the Nutritional Rehabilitation Centres (NRC) at a teaching hospital. The most common symptom that the children presented with, was acute diarrhoea (35.2 %) followed by failure to gain weight (26.9 %). Seventy five (69.4 %) infants were cured after nutritional rehabilitation and 29 (26.8 %) were non responders. Fifty two (48 %) infants showed good weight gain after proper counseling or supplementary suckling technique alone.
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http://dx.doi.org/10.1007/s12098-013-1285-3DOI Listing
August 2014

Conformational analysis and vibrational study of daidzein by using FT-IR and FT-Raman spectroscopies and DFT calculations.

Spectrochim Acta A Mol Biomol Spectrosc 2014 19;120:405-15. Epub 2013 Oct 19.

Medicinal and Process Chemistry Division, Central Drug Research Institute (CDRI), Lucknow 226031, India.

Daidzein (C15H10O4) is a type of isoflavone. It was isolated from Butea monosperma that belongs to the Fabaceae family. Soybeans and soy products are the abundant source of daidzein. It is the subject of investigation for many reasons, as it has got wide applications, such as anti-tumor, anti-estrogen, weak pro-estrogen and anti-cancer activities. In the present study, a complete vibrational assignment is provided for the observed IR and Raman spectra of daidzein. Electronic properties have been analyzed using TD-DFT method for both gaseous and solvent phase. The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of daidzein have been determined using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and a good correlation was found between observed and calculated values. The double well potential energy curve of the molecule about three bonds, has been plotted, as obtained from DFT/6-31G basis. The HOMO-LUMO energy gap of possible conformers has been calculated for comparing their chemical activity. Global reactivity descriptors have been calculated for predicting the chemical reactivity and the stability of chemical systems. Electrostatic potential surface has been plotted for predicting the structure activity relationship. NBO analysis has also been performed to study the stability of the molecule. NLO study reveals the nonlinear properties of the molecule. 1H and 13C NMR spectra have also been studied. Finally, the calculated results were used to simulate infrared and Raman spectra of the title compound which showed a good agreement with the observed spectra.
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http://dx.doi.org/10.1016/j.saa.2013.10.045DOI Listing
September 2014

Association of metabolic syndrome with schizophrenia.

Indian J Endocrinol Metab 2013 Sep;17(5):890-5

Department of Medicine, M.L.N. Medical College, Allahabad, India.

Background: Metabolic syndrome (MetS) is associated with mental illnesses. It is a major predictor of mortality and morbidity in patients of such mental illnesses. This study was undertaken to study the association of MetS and schizophrenia.

Objectives: To study the association of MetS in patients of schizophrenia.

Materials And Methods: Adult schizophrenic patients diagnosed as per Diagnostic and Statistical Manual -IV Third R evisioncriteria visiting the psychiatric Out Patient Day during the study period were evaluated for prevalence of MetS as per the criteria of the international diabetes federation. Fifty patients of schizophrenia with age-and sex-matched 50 controls were enrolled for the study.

Results: MetS was found to be 28% in patient group and 12% in control group (P < 0.05). Fourteen patients were found to have MetS out of 38 patients who were on antipsychotics for >6 months. All the 14 patients having MetS were taking second-generation antipsychotics (SGAs) (P < 0.05).

Conclusion: The study showed a higher prevalence of MetS in schizophrenia than in general population. MetS was present only in patients taking SGAs and prevalence of MetS had a positive correlation with duration of treatment. The study points toward urgent need for consultation - liaisoning between Diabetologist and Psychiatrists.
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http://dx.doi.org/10.4103/2230-8210.117238DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3784874PMC
September 2013

Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid--Corlumine.

Spectrochim Acta A Mol Biomol Spectrosc 2014 Jan 12;118:470-80. Epub 2013 Sep 12.

Department of Physics, University of Lucknow, Lucknow 226007, India.

The study concentrates on an important natural product, phthalide isoquinoline alkaloid Corlumine (COR) [(6R)-6-[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl] furo [3,4-e]-1,3-benzodioxol-8(6H)-one] well known to exhibit spasmolytic and GABA antagonist activity. It was fully characterized by a variety of experimental methods including vibrational spectroscopy (IR and Raman), thermal analysis (DSC), UV and SEM. For a better interpretation and analysis of the results quantum chemical calculations employing DFT were also performed. TD-DFT was employed to elucidate electronic properties for both gaseous and solvent environment using IEF-PCM model. Graphical representation of HOMO and LUMO would provide a valuable insight into the nature of reactivity and some of the structural and physical properties of the title molecule. The structure-activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug-receptor interactions. Stability of the molecule arising from hyper conjugative interactions, charge delocalisation has been analyzed using natural bond orbital (NBO) analysis. Computation of thermodynamical properties would help to have a deep insight into the molecule for further applications.
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http://dx.doi.org/10.1016/j.saa.2013.09.015DOI Listing
January 2014

Spectroscopic and quantum chemical study of an alkaloid aristolochic acid I.

Spectrochim Acta A Mol Biomol Spectrosc 2013 Dec 27;116:258-69. Epub 2013 Jul 27.

Department of Physics, University of Lucknow, Lucknow 226007, India; Department of Physics, Siddhanath Sc. Campus, Tribhuvan University, Nepal.

Aristolochic acids (AAs) (Aristolochiaceae) are used in the traditional Chinese herb medicine. We have presented the geometry optimization, electrostatic potential surface, frontier orbital energy gap and vibrational wavenumbers of aristolochic acid I (AA I) using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method employing 6-311G(d,p) basis set. A complete vibrational assignment has been done on the basis of calculations on monomer and dimer of AA I. The UV-vis absorption spectrum has been recorded in ethanol solvent and compared with the calculated one in the gas phase as well as in solvent environment (integral-equation formalism polarizable continuum model; IEF-PCM) using TD-DFT/6-31G basis set. A short outline of the NBO analysis segment with their structural meaning has been presented. The variation of thermodynamic properties with temperature was calculated theoretically and the thermal response of the compound has been recorded with the help of differential scanning calorimetry (DSC) in N2 environment.
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http://dx.doi.org/10.1016/j.saa.2013.07.036DOI Listing
December 2013

Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations.

Spectrochim Acta A Mol Biomol Spectrosc 2013 Sep 20;113:367-77. Epub 2013 May 20.

Department of Physics, University of Lucknow, Lucknow 226 007, India.

Oncocalyxone A (C17H18O5) is the major secondary metabolite isolated from ethanol extract from the heartwood of Auxemma oncocalyx Taub popularly known as "pau branco". Oncocalyxone A (Onco A) has many pharmaceutical uses such as: antitumor, analgesic, antioxidant and causative of inhibition of platelet activation. We have performed the optimized geometry, total energy, conformational study, molecular electrostatic potential mapping, frontier orbital energy gap and vibrational frequencies of Onco A employing ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. Stability of the molecule arising from hyperconjugative interactions and/or charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-vis spectrum of the compound was recorded in DMSO and MeOH solvent. The TD-DFT calculations have been performed to explore the influence of electronic absorption spectra in the gas phase, as well as in solution environment using IEF-PCM and 6-31G basis set. The (13)C NMR chemical shifts have been calculated with the B3LYP/6-311++G(d,p) basis set and compared with the experimental values. These methods have been used as tools for structural characterization of Onco A.
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http://dx.doi.org/10.1016/j.saa.2013.05.018DOI Listing
September 2013

FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: a comparison to form 2.

Spectrochim Acta A Mol Biomol Spectrosc 2013 Mar 5;104:409-18. Epub 2012 Dec 5.

Department of Physics, University of Lucknow, University Road, Lucknow, 226 007 Uttar Pradesh, India.

Clopidogrel hydrogen sulfate (+)-(S)-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate sulfate (1:1), is a selective adenosine diphosphate (ADP) receptor antagonist often used in the treatment of coronary artery, peripheral vascular and cerebrovascular diseases. In the present communication, a comparative study of two polymorphic forms (forms 1 and 2) of clopidogrel hydrogen sulfate (CLP) has been reported. There is difference in conformation and intermolecular hydrogen bonding pattern of two forms. These differences are nicely reflected in the vibrational spectra. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands of CLP form 1 are interpreted with the aid of structure optimizations and normal mode analysis based on ab initio HF and DFT method employing 6-311++G(d,p) basis. Polymorphism in CLP have been studied using various characterization tools like FT-Raman, FT-IR spectroscopy and DSC in combination with the quantum chemical calculations. UV-vis spectroscopic studies along with HOMO-LUMO analysis of both polymorphs were performed. The solvent effect calculated by TD-DFT/IEF-PCM/6-31G model results complements with the experimental findings. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
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http://dx.doi.org/10.1016/j.saa.2012.11.093DOI Listing
March 2013

Study of polymorphism in imatinib mesylate: a quantum chemical approach using electronic and vibrational spectra.

Spectrochim Acta A Mol Biomol Spectrosc 2013 Feb 10;103:325-32. Epub 2012 Nov 10.

Department of Physics, University of Lucknow, University Road, Lucknow, Uttar Pradesh 226 007, India.

Imatinib mesylate, 4-(4-methyl-piperazin-1-ylmethyl)-N-u[4-methyl-3-(4-pyridin-3-yl)pyrimidine-2-ylamino)phenyl]benzamide methanesulfonate is a therapeutic drug that is approved for the treatment of chronic myelogeneous leukemia (CML) and gastrointestinal stromal tumors (GIST). It is known that imatinib mesylate exists in two polymorphic forms α and β. However, β-form is more stable than the α-form. In this work, we present a detailed vibrational spectroscopic investigation of β-form by using FT-IR and FT-Raman spectra. These data are supported by quantum mechanical calculations using DFT employing 6-311G(d,p) basis set, which allow us to characterize completely the vibrational spectra of this compound. The FT-IR spectrum of α-form has also been discussed. The importance of hydrogen-bond formation in the molecular packing arrangements of both forms has been examined with the vibrational shifts observed due to polymorphic changes. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The UV-vis spectroscopic studies along with the HOMO-LUMO analysis of both polymorphs (α and β) were performed and their chemical activity has been discussed. The TD-DFT method was used to calculate the electronic absorption spectra in the gas phase as well as in the solvent environment using IEF-PCM model and 6-31G basis set. Finally, the results obtained complements to the experimental findings.
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http://dx.doi.org/10.1016/j.saa.2012.10.066DOI Listing
February 2013

Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations.

Spectrochim Acta A Mol Biomol Spectrosc 2013 Jan 6;101:335-42. Epub 2012 Oct 6.

Department of Physics, University of Lucknow, Lucknow 226 001, India.

The global problem of advancing bacterial resistance to newer drugs has led to renewed interest in the use of Chloramphenicol Palmitate (C27H42Cl2N2O6) [Palmitic acid alpha ester with D-threo-(-),2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide also known as Detereopal]. The characterization of the three polymorphic forms of Chloramphenicol Palmitate (CPP) was done spectroscopically by employing FT-IR and FT-Raman techniques. The equilibrium geometry, various bonding features, and harmonic wavenumbers have been investigated for most stable form A with the help of DFT calculations and a good correlation was found between experimental data and theoretical values. Electronic properties have been analyzed employing TD-DFT for both gaseous and solvent phase. The theoretical calculation of thermodynamical properties along with NBO analysis has also been performed to have a deep insight into the molecule for further applications.
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http://dx.doi.org/10.1016/j.saa.2012.09.092DOI Listing
January 2013

Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory.

Spectrochim Acta A Mol Biomol Spectrosc 2011 Dec 16;84(1):144-55. Epub 2011 Sep 16.

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India.

(+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap ΔE, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline.
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http://dx.doi.org/10.1016/j.saa.2011.09.022DOI Listing
December 2011

Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree-Fock calculations.

Spectrochim Acta A Mol Biomol Spectrosc 2011 Nov 28;82(1):270-8. Epub 2011 Jul 28.

Department of Physics, University of Lucknow, Lucknow 226 007, India.

Yohimbine hydrochloride (YHCl) is an aphrodisiac and promoted for erectile dysfunction, weight loss and depression. The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of yohimbine hydrochloride have been determined using ab initio, Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. A complete vibrational assignment is provided for the observed Raman and IR spectra of YHCl. The UV absorption spectrum was examined in ethanol solvent and compared with the calculated one in gas phase as well as in solvent environment (polarizable continuum model, PCM) using TD-DFT/6-31G basis set. These methods are proposed as a tool to be applied in the structural characterization of YHCl. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap are presented.
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http://dx.doi.org/10.1016/j.saa.2011.07.047DOI Listing
November 2011
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