377 results match your criteria Current Computer-Aided Drug Design [Journal]


The Monte Carlo Method as a tool to build up predictive QSPR/QSAR.

Curr Comput Aided Drug Des 2019 Mar 28. Epub 2019 Mar 28.

Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via La Masa 19, 20156 Milan. Italy.

Background: The Monte Carlo method has a wide applying in various scientific researches. For the development of predictive models in a form of the quantitative structure - property / activity relationships (QSPRs/QSARs) the Monte Carlo approach also can be useful. The CORAL software provides the Monte Carlo calculations aimed to build up QSPR/QSAR models for different endpoints. Read More

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http://dx.doi.org/10.2174/1573409915666190328123112DOI Listing
March 2019
7 Reads
1.942 Impact Factor

Computational Drug Designing and Prediction Of Important Parameters Using in silico Methods- A Review.

Curr Comput Aided Drug Des 2019 Mar 26. Epub 2019 Mar 26.

Department of Chemistry, Integral University, Lucknow, 226026, U.P.. India.

Background: Computational or in silico studies are undertaken to assess the drug like properties of lead compounds. These studies help in fast prediction of relevant properties.

Objective: Through this review an effort is made to encapsulate some of the important parameters which should be met by a compound for it to be considered as a potential drug candidate along with an overview of automated softwares which can be used for making various predictions. Read More

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http://dx.doi.org/10.2174/1573399815666190326120006DOI Listing

VaxiJen Dataset of Bacterial Immunogens: An Update.

Curr Comput Aided Drug Des 2019 Mar 18. Epub 2019 Mar 18.

Faculty of Pharmacy, Medical University of Sofia, Sofia. Bulgaria.

Background: Identifying immunogenic proteins is the first stage in vaccine design and development. VaxiJen is the most widely used and highly cited server for immunogenicity prediction. As the developers of VaxiJen, we are obliged to update and improve it regularly. Read More

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http://dx.doi.org/10.2174/1573409915666190318121838DOI Listing

In Silico-QSAR Modelling of Predicted Rho Kinase Inhibitors against Cardio Vascular Diseases.

Curr Comput Aided Drug Des 2019 Mar 7. Epub 2019 Mar 7.

Department of Pharmacy, Banasthali Vidyapeeth, Banasthali- 304022, Rajasthan. India.

Introduction: Rho-kinase is an essential downstream target of GTP-binding protein RhoA, and plays a crucial role in the calcium-sensitization pathway. Rho-kinase pathway is critically involved in phosphorylation state of myosin light chain, leading to increased contraction of smooth muscles. Inhibition of this pathway has turned out to be a promising target for several indications such as cardiovascular diseases, glaucoma and inflammatory diseases. Read More

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http://dx.doi.org/10.2174/1573409915666190307163437DOI Listing
March 2019
1 Read
1.942 Impact Factor

QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method.

Curr Comput Aided Drug Des 2019 Feb 27. Epub 2019 Feb 27.

Department of Chemistry, Arak Branch, Islamic Azad University, Arak, . Iran.

Aim And Objective: QSPR models establish relationships between different types of structural information to their observed properties. In the present study the relationship between the molecular descriptors and quantum properties of cycloalkanes is represented.

Materials And Methods: Genetic algorithm (GA) and multiple linear regressions (MLR) were successfully developed to predict quantum properties of cycloalkanes. Read More

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http://dx.doi.org/10.2174/1573409915666190227230744DOI Listing
February 2019

Dehydroabietylamine, a diterpene from Carthamus tinctorious L. showing antibacterial and anthelmintic effects with computational evidence.

Curr Comput Aided Drug Des 2019 Mar 1. Epub 2019 Mar 1.

Molecular Biomedicine laboratory, Department of P.G. Studies and Research in Biotechnology, Sahyadri Science College (Autonomous), Kuvempu University, Shivamogga, Karnataka. India.

Background: Plant-based drugs provide an outstanding contribution to modern therapeutics, and it is well known that the presence of different phytochemicals is responsible for such pharmacological effects. Carthamus tinctorius L is one such medicinally important plant whose different solvent extracts have been reported with several pharmacological effects like antibacterial, hepatoprotective, and wound healing. The exploration of phytoconstituents from such a medicinally important plant for different pharmacological effects could produce new and effective drugs to treat human diseases. Read More

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http://dx.doi.org/10.2174/1573409915666190301142811DOI Listing
March 2019
2 Reads

De-novo Drug Design, Molecular Docking and In-Silico Molecular Prediction of AChEI Analogues through CADD Approaches as an Anti-Alzheimer's.

Curr Comput Aided Drug Des 2019 Mar 1. Epub 2019 Mar 1.

Department of Pharmaceutical Sciences, Kumaun University Nainital. India.

There are over 44 million persons who suffer with Alzheimer's disease (AD) worldwide. Presently only symptomatic treatments are available for AD but there is no existence of cure. The aim of this study is to evaluate the anti-Alzheimer potential of designed AChEI analogues using computer simulation docking studies. Read More

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http://dx.doi.org/10.2174/1573409915666190301124210DOI Listing
March 2019
2 Reads

Hetero-tricyclic Lead Scaffold as Novel PDE5A Inhibitor for Antihypertensive Activity: In Silico Docking Studies.

Curr Comput Aided Drug Des 2019 Feb 14. Epub 2019 Feb 14.

Department of Quality Assurance, Bharati Vidyapeeth College of Pharmacy, Kolhapur, 416013. Maharashtra. India.

Objective: To screen the phytochemicals for phosphodiesterase 5A (PDE5A) inhibitory potential and identify lead scaffolds of antihypertensive phytochemicals using in silico docking studies.

Method: In this perspective, reported 269 antihypertensive phytochemicals were selected. Sildenafil, a PDE5A inhibitor was used as the standard. Read More

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http://dx.doi.org/10.2174/1573409915666190214161221DOI Listing
February 2019
2 Reads

Evaluation of Chemotherapeutic Activity of the Selected Bases' Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations.

Curr Comput Aided Drug Des 2019 Feb 6. Epub 2019 Feb 6.

Department of Pharmaceutical Chemistry, Faculty of Pharmacy with Subfaculty of Laboratory Medicine, Medical University of Gdańsk, Gdańsk 80-416, Poland. Poland.

Background: Pharmacological and physicochemical classification of bases' selected analogues of nucleic acids is proposed in the study.

Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity was used to search the relationships.

Method: Principal component analysis (PCA) together with factor analysis (FA) and multiple linear regression (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data. Read More

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http://dx.doi.org/10.2174/1573409915666190206212024DOI Listing
February 2019

In silico appraisal, Synthesis, Antibacterial screening and DNA cleavage for 1,2,5-thiadiazole derivative.

Curr Comput Aided Drug Des 2019 Feb 6. Epub 2019 Feb 6.

Department of Pharmaceutical Sciences and Technology, Institute of Chemical Technology, Matunga (E), Mumbai, Maharashtra. India.

The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1,2,5-thiadiazol-3-yl) oxy) propyl) amino)-2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology involve preparation of 4-morpholino-1,2,5-thiadiazol-3-ol by hydroxylation of 4-(4-chloro-1,2,5-thiadiazol-3-yl) morpholine followed by condensation with 2-(chloromethyl) oxirane to afford 4-(4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol-3-yl) morpholine. Oxirane ring of this compound opened by treating with 2-amino-2-methyl propan-1-ol to afford the target compound TML-Hydroxy. Read More

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http://dx.doi.org/10.2174/1573409915666190206142756DOI Listing
February 2019
6 Reads

Virtual Screening for Type ⅡB Inhibitors of B-RafV600E Kinase.

Curr Comput Aided Drug Des 2019 Jan 30. Epub 2019 Jan 30.

Department of Medicinal Chemistry, School of Pharmaceutical Science & Yunnan Key Laboratory of Pharmacology for Natural Products, Kunming Medical University, Kunming, Yunnan 650500, PR. China.

Background: B-RafV600E kinase was identified as an important target in current cancer treatment, and the type ⅡB inhibitors show good qualities in preclinical studies. Therefore, it is very important to discover novel ⅡB inhibitors of B-RafV600E kinase.

Methods: In order to discover novel ⅡB inhibitors of B-RafV600E kinase, a virtual screening against ZINC database was performed by using a combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy (ΔGbind) calculation studies. Read More

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http://dx.doi.org/10.2174/1573409915666190130162821DOI Listing
January 2019
12 Reads
1.942 Impact Factor

In Silico Computations Of Selective Phytochemicals As Potential Inhibitors Against Major Biological Targets Of Diabetes Mellitus.

Curr Comput Aided Drug Des 2019 Jan 30. Epub 2019 Jan 30.

Department of Life Sciences, University of Management and Technology, Lahore. Pakistan.

Background: In the past few years, several developments have been made to understand and control the complications and harmful side-effects associated with the disorder diabetes mellitus (DM). Many new steps have been taken in a better understanding of the pathophysiology of the disease. With the advancement in the field of medical sciences, various novel therapies have been developed to efficiently control the pathological effects of diabetes mellitus. Read More

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http://dx.doi.org/10.2174/1573409915666190130164923DOI Listing
January 2019
1 Read

Computational Outlook of Marine Compounds as Anti-Cancer Representatives Targeting BCL-2 and Survivin.

Curr Comput Aided Drug Des 2019 ;15(3):265-276

Advanced Centre for Bioengineering and Bioinformatics (ACBB), Integral Information and Research Centre (IIRC), Integral University, Lucknow-226026, Uttar Pradesh, India.

Introduction: The regulation of apoptosis via compounds originated from marine organisms signifies a new wave in the field of drug discovery. Marine organisms produce potent compounds as they hold the phenomenal diversity in chemical structures. The main focus of drug development is anticancer therapy. Read More

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http://www.eurekaselect.com/169497/article
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http://dx.doi.org/10.2174/1573409915666190130173138DOI Listing
January 2019
10 Reads
1.942 Impact Factor

Computational approaches as rational decision support systems for discovering next-generation antitubercular agents: Minireview.

Curr Comput Aided Drug Des 2019 Jan 30. Epub 2019 Jan 30.

Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032. India.

Tuberculosis, malaria, dengue, chikungunya, leishmaniasis etc. are a large group of neglected tropical diseases that prevail in tropical and subtropical countries, affecting one billion people every year. Minimal funding and grants for research on these scientific problems challenge many researcher to find a different way to reduce the extensive time and cost involved in the drug discovery cycle of these problems. Read More

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http://dx.doi.org/10.2174/1573409915666190130153214DOI Listing
January 2019
2 Reads

Computational studies of bis-2-oxoindoline succinohydrazides and their in vitro cytotoxicity.

Curr Comput Aided Drug Des 2019 Jan 17. Epub 2019 Jan 17.

Department of Pharmaceutical Chemistry, University College of Pharmaceutical Sciences, Kakatiya University,Warangal-506009, Telangana. India.

Background: The discovery of clinically relevant EGFR inhibitors for cancer therapy has proven to be a challenging task. To identify novel and potent EGFR inhibitors, the quantitative structure-activity relationship (QSAR) and molecular docking approach became very useful and largely widespread technique for drug design.

Methods: We performed the in vitro cytotoxic activity on HEPG-2 cell line and earlier on MCF-7 and A 549 by using MTT assay method. Read More

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http://dx.doi.org/10.2174/1573409915666190117122139DOI Listing
January 2019
16 Reads
1.942 Impact Factor

Towards further understanding the structural requirements of combretastatin-like chalcones as inhibitors of microtubule polymerization.

Curr Comput Aided Drug Des 2018 Dec 20. Epub 2018 Dec 20.

School of Pharmacy, Devi Ahilya University, Khandwa Road, Indore-452001 (M.P.). India.

Background: Microtubules are dynamic filamentous cytoskeletal structures which play several key roles in cell proliferation and trafficking .They are supposed to contribute in the development of important therapeutic targeting tumor cells. Chalcones are important group of natural compounds abundantly found in fruits & vegetables that are known to possess anticancer activity. Read More

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http://dx.doi.org/10.2174/1573409915666181221114107DOI Listing
December 2018
4 Reads

Non nucleoside reverse transcriptase inhibitors, molecular docking studies and antitubercular activity of thiazolidin-4-one derivatives.

Curr Comput Aided Drug Des 2018 Dec 20. Epub 2018 Dec 20.

Combichem-Bioresource Center, OCD, National Chemical laboratory, Pune, M.S.. India.

Background: Management of Co-existence of Acquired immunodeficiency syndrome and Tuberculosis has become a global challenge due to emergence of resistant strains and pill burden.

Objective: Hence aim of the present work was to design and evaluate compounds for their dual activity on HIV-1 and tuberculosis (TB).

Method: A series of seven, novel Thiazolidin-4-one derivatives were synthesized and evaluated for their anti-HIV and anti-tubercular activity alogwith Molecular docking studies. Read More

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http://dx.doi.org/10.2174/1573409915666181221102903DOI Listing
December 2018
2 Reads
1.942 Impact Factor

Molecular modeling studies of 1,4-diaryl-2-mercaptoimidazole derivatives for antimicrobial potency.

Curr Comput Aided Drug Des 2018 Dec 19. Epub 2018 Dec 19.

Department of Pharmacology, Maharishi Markandeshwar College of Pharmacy, Maharishi Markandeshwar University, Mullana -133203, Haryana. India.

Background: Imidazoles are considered as potent antimicrobial agents. In view of this 2-mercaptoimidazoles were synthesized and evaluated for antimicrobial study.

Method: Some new 2-mercaptoimidazoles 4a-r were synthesized using substituted aniline and substituted phenacyl bromides in the presence of anhydrous sodium carbonate or potassium carbonate and potassium thiocyanate under solvent-free conditions catalyzed by eco-friendly p-toluene sulfonic acid. Read More

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http://www.eurekaselect.com/168455/article
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http://dx.doi.org/10.2174/1573409915666181219124956DOI Listing
December 2018
5 Reads

Ligand-based pharmacophore model for generation of active Antidepressant-like agents from substituted 1,3,5 triazine class.

Curr Comput Aided Drug Des 2018 Dec 19. Epub 2018 Dec 19.

Shri Guru Ram Rai Institute of Technology & Science, SGRR University, Patel Nagar Dehradun - 248001, Uttarakhand. India.

Although the transition of a lead candidate into a drug is currently structured by well-defined milestone, it is still most challenging and offers no guarantee in success to the end. In fact, Ligand-based pharmacophore modeling has become a key motive force for retrieving potential leads across several therapeutic areas. An urgent need towards the development of novel antidepressant agents led us to generate a pharmacophore model from an existing 44 compounds dataset. Read More

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http://www.eurekaselect.com/168456/article
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http://dx.doi.org/10.2174/1573409915666181219125415DOI Listing
December 2018
7 Reads

Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity.

Curr Comput Aided Drug Des 2019 ;15(3):252-258

Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society's College of Pharmacy, Kennedy Road, Pune-01, India.

Background: Acquired immunodeficiency Syndrome (AIDS) is caused by Human immunodeficiency virus type 1 (HIV-1). Pyrazine and Thiazolidinone pharmacophore has diverse biological activities including anti HIV activity.

Aims And Objectives: To study binding behavior of Pyrazine- thiazolidinone derivatives on four different crystal structures of HIV- 1RT. Read More

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http://www.eurekaselect.com/168457/article
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http://dx.doi.org/10.2174/1573409915666181219125944DOI Listing
January 2019
8 Reads

A Physical Theory of Sleep Involving Nitrogen Nanobubbles and Proton Hopping.

Curr Comput Aided Drug Des 2019 ;15(1):3-5

Virginia CommonWealth University Richmond, VA, United States.

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http://dx.doi.org/10.2174/157340991501181214103920DOI Listing
April 2019
1 Read

Editor's Perspective: Molecular Descriptor Landscape in the Twenty First Century and its Proper Use for Computer-Aided Drug Design.

Authors:
Subhash C Basak

Curr Comput Aided Drug Des 2019 ;15(1):1-2

Natural Resources Research Institute Department of Chemistry & Biochemistry University of Minnesota Duluth Duluth, MN 55811, United States.

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http://dx.doi.org/10.2174/157340991501181214103556DOI Listing
April 2019
14 Reads

De-Novo Ligand Design against Mutated Huntington Gene by Ligand-Based Pharmacophore Modeling Approach.

Curr Comput Aided Drug Des 2018 Dec 6. Epub 2018 Dec 6.

Department of Mechanical Engineering (SMME), National University of Science and Technology, Islamabad . Pakistan.

Background: Huntington's disease is characterized by three side effects, including motor disturbances, psychiatric elements, and intellectual weakness. The onset for HD has nonlinear converse associations with the number of repeat sequences of the polyglutamine mutations, so that younger patients have a tendency for longer repeats length. This HD variation is because of a development of a polyglutamine (CAG) repeats in the exon 1 of the Huntingtin protein. Read More

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http://dx.doi.org/10.2174/1573409915666181207104437DOI Listing
December 2018
14 Reads

DPP-IV Inhibitory Phenanthridines: Ligand, Structure-Based Design, and Synthesis.

Curr Comput Aided Drug Des 2018 Dec 10. Epub 2018 Dec 10.

Department of Pharmacy, Faculty of Pharmacy, Al-Zaytoonah University of Jordan, Amman. Jordan.

Background: Lately, diabetes has become a main health concern for millions of people around the world. Dipeptidyl peptidase-IV (DPP-IV) inhibitors have emerged as a new class of oral antidiabetic agents. Formerly, acridines, N4-sulfonamido-succinamic, phthalamic, acrylic and benzoyl acetic acid derivatives, and sulfamoyl-phenyl acid esters were designed and developed as new DPP-IV inhibitors. Read More

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http://www.eurekaselect.com/168243/article
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http://dx.doi.org/10.2174/1573409915666181211114743DOI Listing
December 2018
4 Reads

DFT-Based QSAR Modelling of Inhibitory Activity of Coumarins and Sulfocoumarins on Carbonic Anhydrase (CA) Isoforms (CA I and CA II).

Authors:
Erol Eroglu

Curr Comput Aided Drug Des 2019 ;15(3):243-251

Department of Mathematics and Sciences Education, Faculty of Education, Akdeniz University, Dumlupınar Bulvarı, Kampus 07058, Antalya, Turkey.

Objective: We present three robust, validated and statistically significant quantitative structure-activity relationship (QSAR) models, which deal with the calculated molecular descriptors and experimental inhibition constant (Ki) of 42 coumarin and sulfocoumarin derivatives measured against CA I and II isoforms.

Methods: The compounds were subjected to DFT calculations in order to obtain quantum chemical molecular descriptors. Multiple linear regression algorithms were applied to construct QSAR models. Read More

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http://www.eurekaselect.com/168235/article
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http://dx.doi.org/10.2174/1573409915666181211112828DOI Listing
January 2019
4 Reads

Molecular Docking Studies of Methamphetamine and Amphetamine-Related Derivatives as an Inhibitor against dopamine Receptor.

Curr Comput Aided Drug Des 2018 Dec 4. Epub 2018 Dec 4.

Department of Medical Biotechnology, School of Medicine, Shahroud University of Medical Sciences, Shahroud. Iran.

Background: The catecholamines such as dopamine, norepinephrine, and epinephrine are neurotransmitters that regulate different physiological functions of the central nervous system. Some evidence suggest that the degeneration of dopamine neurons in the substantia nigra contributes in Parkinson's disease (PD), which is a neurodegenerative disorder and it is responsible for the major symptoms of PD. It is suggested that replenishment of striatal dopamine through the oral administration of the dopamine precursor, levodopa, can compensate the lack of endogenously produced dopamine. Read More

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http://www.eurekaselect.com/168033/article
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http://dx.doi.org/10.2174/1573409915666181204144411DOI Listing
December 2018
20 Reads

Virtual Screening Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors.

Curr Comput Aided Drug Des 2019 ;15(3):193-205

Laboratory of Molecular Design and Drug Discovery, School of Basic Science, China Pharmaceutical University, Nanjing, Jiangsu, China.

Introduction: Acetyl-CoA Carboxylases (ACC) have been an important target for the therapy of metabolic syndrome, such as obesity, hepatic steatosis, insulin resistance, dyslipidemia, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), type 2 diabetes (T2DM), and some other diseases.

Methods: In this study, virtual screening strategy combined with Bayesian categorization modeling, molecular docking and binding site analysis with protein ligand interaction fingerprint (PLIF) was adopted to validate some potent ACC inhibitors. First, the best Bayesian model with an excellent value of Area Under Curve (AUC) value (training set AUC: 0. Read More

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http://www.eurekaselect.com/167195/article
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http://dx.doi.org/10.2174/1573409914666181109110030DOI Listing
January 2019
21 Reads

Exploring the role of water molecules in the ligand binding domain of PDE4B and PDE4D:Virtual screening based molecular docking of some active scaffolds.

Curr Comput Aided Drug Des 2018 Nov 5. Epub 2018 Nov 5.

Department of Pharmaceutical Sciences, Dr. HarisinghGour University (A Central University), Sagar (MP). Iran.

The phosphodiesterase (PDE) is a super family represented by four genes: PDE4A, B,C, and D causes the hydrolysis of phosphodiester bond of cAMP to yield inactive AMP. c-AMP catalyzing enzyme predominant in inflammatory and immunomodulatory cells. Therapy to treat Chronic Obstructive Pulmonary Disease (COPD) with the use of PDE4 inhibitors is highly envisaged. Read More

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http://dx.doi.org/10.2174/1573409914666181105153543DOI Listing
November 2018
16 Reads

Synthesis, Antibacterial Activity and Molecular Docking of Phospholidinones in Stigmastane Series.

Curr Comput Aided Drug Des 2019 ;15(3):259-264

Department of Biotechnology, Jaipur National University, Jaipur-302017, (Rajasthan), India.

Introduction: Steroid compounds are widely distributed in nature throughout scientific history. Living organisms such as animals and vegetables have steroids that show a significant effect on their vital activities. Sterols are key components of all eukaryotic cell membranes. Read More

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http://dx.doi.org/10.2174/1573409914666181029122448DOI Listing
January 2019
23 Reads
1.940 Impact Factor

3D-QSAR and Molecular Docking Studies on Design Anti-prostate Cancer Curcumin Analogues.

Curr Comput Aided Drug Des 2018 Oct 29. Epub 2018 Oct 29.

Department of Chemistry, Lanzhou University, Lanzhou, Gansu 730000. China.

Background: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although successful in the treatment of localized androgen-dependent prostate cancer, the efficacy of androgen-independent metastatic disease is limited. Curcumin, a natural product, has been found to inhibit the proliferation of prostate cancer cells. Read More

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http://dx.doi.org/10.2174/1573409914666181029123746DOI Listing
October 2018
16 Reads

In-silico Molecular Docking Study to Search New SGLT2 Inhibitor based on Dioxabicyclo[3.2.1] octane Scaffold.

Curr Comput Aided Drug Des 2018 Oct 19. Epub 2018 Oct 19.

School of Pharmaceutical Sciences, Lovely Professional University, Phagwara - 144 411, Punjab. India.

Background: Diabetes is a leading cause of high mortality rate in the world. Recently SGLT2 inhibitors showed the promising result to treat diabetes and therefore several molecules are approved by US FDA Objective: SGLT2 inhibitors were designed based on the dioxabicyclo[3.2. Read More

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http://www.eurekaselect.com/166478/article
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http://dx.doi.org/10.2174/1573409914666181019165821DOI Listing
October 2018
17 Reads

Searching for potential novel BCR-ABL tyrosine kinase inhibitors through G-QSAR and docking studies of some novel 2-phenazinamine derivatives.

Curr Comput Aided Drug Des 2018 Oct 22. Epub 2018 Oct 22.

Department of Pharmaceutical Chemistry, Government College of Pharmacy, Aurangabad-431 005, Maharashtra. India.

Background: The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity and selectivity over specific BCR-ABL tyrosine kinase.

Methods: This has been achieved through G-QSAR and molecular docking studies. Computational chemistry was done by using VLife MDS 4. Read More

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http://www.eurekaselect.com/166513/article
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http://dx.doi.org/10.2174/1573409914666181022142934DOI Listing
October 2018
18 Reads

Effects of hydroxyl group on the interaction of carboxylated flavonoid derivatives with S. cerevisiae α-glucosidase.

Curr Comput Aided Drug Des 2018 Oct 22. Epub 2018 Oct 22.

Gansu Province Computing Center, Lanzhou 730000. China.

Carboxyalkyl flavonoids derivatives are considered as effective inhibitors in reducing post-prandial hyperglycaemia. Combined with Density Functional Theory (DFT) and the theory of atoms in molecules (AIM), molecular docking and charge density analysis are carried out to understand the molecular flexibility, charge density distribution and the electrostatic properties of these carboxyalkyl derivatives. Results show that the electron density of the chemical bond C14-O17 on B ring of molecule II increases while O17-H18 decreases at the active site, suggesting existence of weak non-covalent interactions most prominent of which are H-bonding and electrostatic interaction. Read More

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http://dx.doi.org/10.2174/1573409914666181022142553DOI Listing
October 2018
19 Reads

Molecular Modeling and Simulation of Transketolase from Orthosiphon stamineus.

Curr Comput Aided Drug Des 2018 Oct 22. Epub 2018 Oct 22.

Innovation and Commercialisation Centre, Universiti Teknologi Malaysia, 81310 Johor Bahru, Johor. Malaysia.

Background: Orthosiphon stamineus is a traditional medicinal plant in Southeast Asia countries with various well-known pharmacological activities such as antidiabetic, diuretics and antitumor activities. Transketolase is one of the proteins identified in the leaves of the plant and transketolase is believed able to lower blood sugar level in human through non-pancreatic mechanism. In order to understand the protein behavioral properties, 3D model of transketolase and analysis of protein structure are of obvious interest. Read More

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http://dx.doi.org/10.2174/1573409914666181022141753DOI Listing
October 2018
2 Reads

Virtual Screening Meets Deep Learning.

Curr Comput Aided Drug Des 2019 ;15(1):6-28

Departamento de Informática, Escuela de Ingeniería Informática, University of Valladolid, Segovia, Spain.

Background: Automated compound testing is currently the de facto standard method for drug screening, but it has not brought the great increase in the number of new drugs that was expected. Computer- aided compounds search, known as Virtual Screening, has shown the benefits to this field as a complement or even alternative to the robotic drug discovery. There are different methods and approaches to address this problem and most of them are often included in one of the main screening strategies. Read More

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http://www.eurekaselect.com/166432/article
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http://dx.doi.org/10.2174/1573409914666181018141602DOI Listing
April 2019
3 Reads

Indexing Natural Products for their Antifungal Activity by Filters-based Approach: Disclosure of Discriminative Properties.

Curr Comput Aided Drug Des 2019 ;15(3):235-242

Institute of Applied Research, Galilee Society, Shefa-Amr 20200, Israel.

Background: A considerable worldwide increase in the rate of invasive fungal infections and resistance toward antifungal drugs was witnessed during the past few decades. Therefore, the need for newer antifungal candidates is paramount. Nature has been the core source of therapeutics for thousands of years, and an impressive number of modern drugs including antifungals were derived from natural sources. Read More

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http://dx.doi.org/10.2174/1573409914666181017100532DOI Listing
January 2019
2 Reads

Molecular Docking Analysis of Caspase-3 Activators as Potential Anticancer Agents.

Curr Comput Aided Drug Des 2019 ;15(1):55-66

Use-inspired Biomaterials & Integrated Nano Delivery (U-BiND) Systems Laboratory, Department of Pharmaceutical Sciences, Wayne State University, Detroit, MI, United States.

Introduction: Caspase-3 plays a leading role in apoptosis and on activation, it cleaves many protein substrates in cells and causes cell death. Since many chemotherapeutics are known to induce apoptosis in cancer cells, promotion or activation of apoptosis via targeting apoptosis regulators has been suggested as a promising strategy for anticancer drug discovery. In this paper, we studied the interaction of 1,2,4-Oxadiazoles derivatives with anticancer drug target enzymes (PDB ID 3SRC). Read More

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http://dx.doi.org/10.2174/1573409914666181015150731DOI Listing
April 2019
12 Reads

In silico design of fusion toxin DT389GCSF and comparison of interaction it with GCSF receptor rather than DT486GCSF.

Curr Comput Aided Drug Des 2018 Oct 12. Epub 2018 Oct 12.

Malek Ashtar University of Technology, Tehran. Iran.

Background: The negative effect of chemotherapy and radiotherapy on normal tissues as well as the high expense and length of these treatments have recently attracted researchers to the new methods that specifically affect cancerous tissues and have lower damage to normal tissues. One of these methods is the use of intelligent recombinant fusion toxin. The fusion toxin DT-GCSF, which consists of linked diphtheria toxin (DT) and granulocyte colony stimulate factor (GCSF), was first studied by Chadwick et al. Read More

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http://www.eurekaselect.com/166206/article
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http://dx.doi.org/10.2174/1573409914666181012151242DOI Listing
October 2018
10 Reads

2D QSAR Analysis of Substituted Quinoxalines for their Antitubercular and Antileptospiral Activities.

Curr Comput Aided Drug Des 2019 ;15(2):182-192

Department of Pharmaceutical Sciences, College of Pharmacy, Gulf Medical University, 4184, Ajman, United Arab Emirates.

Background: The Quantitative structure activity relationship for thirty two novel substituted quinoxalines was performed for their antitubercular (Mycobacterium tuberculosis H37Rv) and antileptospiral (Leptospirainterrogans) activities. The quinoxalines were substituted with azetidinones, thiazolidinones and fluoroquinolones. Several compounds exhibited good activity against both the infections and they all possess fluoroquinolone moiety with the quinoxaline. Read More

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http://dx.doi.org/10.2174/1573409914666181011145922DOI Listing
January 2019
2 Reads

QSAR analysis of Multimodal Antidepressants Vortioxetine Analogs using Physicochemical Descriptors and MLR Modeling.

Curr Comput Aided Drug Des 2018 Oct 11. Epub 2018 Oct 11.

Department of Bioinformatics, School of Life Sciences Bharathidasan University, Tiruchirappalli 620 024. India.

Background: Vortioxetine is a multimodal antidepressant drug with combined effects on SERT as inhibitor, 5-HT1A as agonist and 5-HT3A as antagonist. Series of vortioxetine analogs have been reported as multi antidepressant compounds and they block serotonin transport into the neuronal cells, activate the postsynaptic 5-HT1A receptors and eliminate the low activity of 5-HT3A receptors.

Objective: To explore the important properties of vortioxetine analogs involved in antidepressant activity by developing 2D QSAR models. Read More

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http://www.eurekaselect.com/166166/article
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http://dx.doi.org/10.2174/1573409914666181011144810DOI Listing
October 2018
9 Reads

In silico Molecular Modelling of Selected Natural Ligands and their Binding Features with Estrogen Receptor Alpha.

Curr Comput Aided Drug Des 2019 ;15(1):89-96

Drug Discovery Lab, Life Sciences Division, Institute of Advanced Study in Science and Technology, Guwahati-781035, Assam, India.

Background: Breast cancer is one of the most common cancers diagnosed among women. It is now recognized that two receptors mediate estrogen action and the presence of estrogen receptor alpha (ERα) correlates with better prognosis and the likelihood of response to hormonal therapy. ERα is an attractive target for the treatment of breast cancer. Read More

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http://dx.doi.org/10.2174/1573409914666181008165356DOI Listing
April 2019
6 Reads

In Silico Identification of Novel Apolipoprotein E4 Inhibitor for Alzheimer's Disease Therapy.

Curr Comput Aided Drug Des 2019 ;15(1):97-103

Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Sahiwal, Pakistan.

Introduction: Apolipoprotein E4 (ApoE) is a major genetic factor for developing Alzheimer's disease (AD). It plays a vital role in brain to maintain a constant supply of neuronal lipids for rapid and dynamic membrane synthesis. Aggregation of beta amyloid plaques (Aβ) and neurofibrillary tangles in brain are responsible for onset of AD. Read More

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http://dx.doi.org/10.2174/1573409914666181008164209DOI Listing
April 2019
6 Reads

Synthesis, Anti-inflammatory Activity and Docking Studies of Some Newer 1,3-Thiazolidine-2,4-dione Derivatives as Dual Inhibitors of PDE4 and PDE7.

Curr Comput Aided Drug Des 2019 ;15(3):225-234

Jan Nayak Ch. Devi Lal Memorial College of Pharmacy, Sirsa 125055, Haryana, India.

Background: Phosphodiesterase 4 (PDE4) and phosphodiesterase 7 (PDE7), PDE superfamily members, increase inflammatory processes in immunomodulatory as well as pro-inflammatory cells via breakdown of cyclic adenosine monophosphate. Dual inhibitors of PDE4 and PDE7 are a novel class of drug candidates which can regulate pro-inflammatory as well as T-cell function and can be particularly advantageous in the treatment of a wide-ranging disorders associated with the immune system as well as inflammatory diseases with fewer unwanted adverse effects.

Objective: The current research work was planned to design and synthesize some newer substituted 1,3- thiazolidine-2,4-dione derivatives as dual inhibitors of PDE4 and PDE7 followed by evaluation of their anti-inflammatory activity and in silico docking studies. Read More

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http://dx.doi.org/10.2174/1573409914666181003151528DOI Listing
January 2019
6 Reads
1.942 Impact Factor

Image-based QSAR Model for the Prediction of P-gp Inhibitory Activity of Epigallocatechin and Gallocatechin Derivatives.

Curr Comput Aided Drug Des 2019 ;15(3):212-224

Pharmaceutical Analysis Research Center and Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Iran.

Background: Permeability glycoprotein (P-gp) is one of the cell membrane proteins that can push some drugs out of the cell causing drug tolerance and its inhibition can prevent drug resistance.

Objective: In this study, we used image-based Quantitative Structure-Activity Relationship (QSAR) models to predict the P-gp inhibitory activity of epigallocatechin and gallocatechin derivatives.

Methods: The 2D-chemical structures and their P-gp inhibitory activity were taken from literature. Read More

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http://dx.doi.org/10.2174/1573409914666181003152042DOI Listing
January 2019
15 Reads

Broad Spectrum Peptide Vaccine Design Against Hepatitis C Virus.

Curr Comput Aided Drug Des 2019 ;15(2):120-135

Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, Jakarta, Indonesia.

Background: Hepatitis C virus (HCV) infection is a global burden. There is no peptide vaccine found as modality to cure the disease is available due to the weak cellular immune response and the limitation to induce humoral immune response.

Methods: Five predominated HCV subtypes in Indonesia (1a, 1b, 1c, 3a, and 3k) were aligned and the conserved regions were selected. Read More

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http://www.eurekaselect.com/165917/article
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http://dx.doi.org/10.2174/1573409914666181003151222DOI Listing
January 2019
4 Reads

3D-QSAR and molecular docking studies on oxadiazole substituted benzimidazole derivatives: Validation of experimental inhibitory potencies towards COX-2.

Curr Comput Aided Drug Des 2018 Oct 3. Epub 2018 Oct 3.

Institute of Pharmaceutical Sciences, Guru GhasidasVishwavidyalaya (A Central University), Bilaspur- 495009. India.

● Background: In past few decades, computational chemistry has seen significant advancements in design and development of novel therapeutics. Benzimidazole derivatives showed promising anti-inflammatory activity through the inhibition of COX-2 enzyme. ● Objective: The structural features necessary for COX-2 inhibitory activityfor a series of oxadiazole substituted benzimidazoles were explored through3D-QSAR, combinatorial library generation (Combi Lab) and molecular docking. Read More

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http://www.eurekaselect.com/165923/article
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http://dx.doi.org/10.2174/1573409914666181003153249DOI Listing
October 2018
47 Reads
1.942 Impact Factor

A Novel Amino Acid Sequence-based Computational Approach to Predicting Cell-penetrating Peptides.

Curr Comput Aided Drug Des 2019 ;15(3):206-211

Key Laboratory of Xin'an Medicine, Ministry of Education, Anhui Province Key Laboratory of R&D of Chinese Medicine, Anhui University of Chinese Medicine, Anhui "115" Xin'an Medicine Research & Development Innovation Team, Hefei 230038, China.

Introduction: Machine Learning is a useful tool for the prediction of cell-penetration compounds as drug candidates.

Materials And Methods: In this study, we developed a novel method for predicting Cell-Penetrating Peptides (CPPs) membrane penetrating capability. For this, we used orthogonal encoding to encode amino acid and each amino acid position as one variable. Read More

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http://dx.doi.org/10.2174/1573409914666180925100355DOI Listing
January 2019
5 Reads

An Integrated-OFFT Model for the Prediction of Protein Secondary Structure Class.

Curr Comput Aided Drug Des 2019 ;15(1):45-54

Department of Pharmaceutical Sciences & Technology, Birla Institute of Technology Mesra, Ranchi, India.

Background: Proteins are the utmost multi-purpose macromolecules, which play a crucial function in many aspects of biological processes. For a long time, sequence arrangement of amino acid has been utilized for the prediction of protein secondary structure. Besides, in major methods for the prediction of protein secondary structure class, the impact of Gaussian noise on sequence representation of amino acids has not been considered until now; which is one of the important constraints for the functionality of a protein. Read More

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http://www.eurekaselect.com/164913/article
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http://dx.doi.org/10.2174/1573409914666180828105228DOI Listing
April 2019
15 Reads
1.942 Impact Factor

Base Distribution in Dengue Nucleotide Sequences Differs Significantly from Other Mosquito-Borne Human-Infecting Flavivirus Members.

Curr Comput Aided Drug Des 2019 ;15(1):29-44

Department of Physics, Jadavpur University, Jadavpur, Kolkata 700032, India.

Introduction: Among the mosquito-borne human-infecting flavivirus species that include Zika, West Nile, yellow fever, Japanese encephalitis and Dengue viruses, the Zika virus is found to be closest to Dengue virus, sharing the same clade in the Flavivirus phylogenetic tree. We consider these five flaviviruses and on closer examination in our analyses, the nucleotide sequences of the Dengue viral genes (envelope and NS5) and genomes are seen to be quite widely different from the other four flaviviruses. We consider the extent of this distinction and determine the advantage and/or disadvantage such differences may confer upon the Dengue viral pathogenesis. Read More

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http://dx.doi.org/10.2174/1573409914666180731090005DOI Listing
April 2019
87 Reads
1.942 Impact Factor

Current Opioid Overdose Crisis: Some Comments on the Chemicobiological Aspects of Tolerance/Dependence and Abuse Based on Computational Chemistry and Biology.

Curr Comput Aided Drug Des 2018 ;14(3):175-177

Virginia CommonWealth University Richmond, VA, United States.

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http://dx.doi.org/10.2174/157340991403180727103859DOI Listing
January 2018
1 Read