71 results match your criteria Chemico-biological interactions[Journal]

In silico molecular interaction of bisphenol analogues with human nuclear receptors reveals their stronger affinity vs. classical bisphenol A.

Toxicol Mech Methods 2018 Nov 5;28(9):660-669. Epub 2018 Oct 5.

a Department of Medical Elementology & Toxicology , Jamia Hamdard (Hamdard University) , New Delhi , India.

Background: Bisphenol A (BPA) is known for endocrine disrupting activity. In order to replace BPA, a number of bisphenol analogues have been designed. However, their activity profile is poorly described and little information exists about their endocrine disrupting potential and interactions with nuclear receptors. Read More

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November 2018
21 Reads
1.550 Impact Factor

Bisphenol A-Induced Endocrine Toxicity and Male Reprotoxicopathy are Modulated by the Dietary Iron Deficiency.

Endocr Metab Immune Disord Drug Targets 2018 ;18(6):626-636

Department of Medical Elementology and Toxicology, Jamia Hamdard (Hamdard University), New Delhi - 110062, India.

Introduction: Bisphenol A (BPA) is suspected to cause hormonal imbalance in humans. Dietary factors are known to bring changes in hormonal profile. In order to study chemico-biological interaction of iron deficiency on toxicity outcome of BPA exposure, we studied the modulatory effects of iron deficiency on the hormone levels in rats chronically-exposed to BPA. Read More

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January 2018
2 Reads

A Designed Peptide Targets Two Types of Modifications of p53 with Anti-cancer Activity.

Cell Chem Biol 2018 Jun 19;25(6):761-774.e5. Epub 2018 Apr 19.

Division of Gastroenterology and Hepatology, Key Laboratory of Gastroenterology and Hepatology, Ministry of Health, State Key Laboratory for Oncogenes and Related Genes, Renji Hospital, School of Medicine, Shanghai Jiao Tong University, Shanghai Institute of Digestive Disease, 145 Middle Shandong Road, Shanghai 200001, China. Electronic address:

Many cancer-related proteins are controlled by composite post-translational modifications (PTMs), but prevalent strategies only target one type of modification. Here we describe a designed peptide that controls two types of modifications of the p53 tumor suppressor, based on the discovery of a protein complex that suppresses p53 (suppresome). We found that Morn3, a cancer-testis antigen, recruits different PTM enzymes, such as sirtuin deacetylase and ubiquitin ligase, to confer composite modifications on p53. Read More

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June 2018
40 Reads

Binding of Tolperisone Hydrochloride with Human Serum Albumin: Effects on the Conformation, Thermodynamics, and Activity of HSA.

Mol Pharm 2018 Apr 6;15(4):1445-1456. Epub 2018 Mar 6.

Department of Medical Biotechnology , Yeungnam University , 280 Daehak-ro , Gyeongsan, Gyeongbuk - 38541 , Republic of Korea.

Tolperisone hydrochloride (TH) has muscle relaxant activity and has been widely used for several years in clinical practice to treat pathologically high skeletal muscle tone (spasticity) and related pains. The current study was designed to explore the binding efficacy of TH with human serum albumin (HSA) using multispectrscopic, calorimetric approach, FRET, esterase-like activity, and a molecular docking method. A reduction in fluorescence emission at 340 nm of HSA was attributed to fluorescence quenching by TH via a static quenching type. Read More

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April 2018
19 Reads
4.380 Impact Factor

Ectopic vascularized bone formation by human mesenchymal stem cell microtissues in a biocomposite scaffold.

Colloids Surf B Biointerfaces 2017 Dec 5;160:661-670. Epub 2017 Oct 5.

Department of Biotechnology, Indian Institute of Technology, Kharagpur, West Bengal, 721302, India. Electronic address:

Three-dimensional multicellular human bone marrow mesenchymal stem cells (hBM-MSCs) are showing a great promise in the repair of bone tissue due to its osteogenic differentiation potential, mimicking in vivo microenvironment and immunomodulatory property. In the present study, the potential of hBM-MSC microtissues (MTs) in combination with a biocomposite material to form vascularized bone-like tissue at an ectopic site in an immunocompromised mouse was evaluated. The scaffold was fabricated using gelatin, carboxymethyl cellulose, polyvinyl alcohol and nano-hydroxyapatite (GCnHP) by the freeze-drying method. Read More

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December 2017
8 Reads

Synthesis of a new insulin-mimetic anti-diabetic drug containing vitamin A and vanadium(IV) salt: Chemico-biological characterizations.

Int J Immunopathol Pharmacol 2017 Sep 21;30(3):272-281. Epub 2017 Jul 21.

1 Department of Chemistry, Faculty of Science, Taif University, Taif, Saudi Arabia.

Diabetes patients suffer from chronic disorders in the metabolism due to high blood sugar caused by anomalies in insulin excretion. Recently, vanadium compounds have been prepared and functionalized to decrease the level of hyperglycemia. Vitamin A boosts beta cell activity; therefore, the lack of this vitamin plays a role in the development of type 2 diabetes. Read More

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September 2017
7 Reads

Combating breast cancer with non-steroidal aromatase inhibitors (NSAIs): Understanding the chemico-biological interactions through comparative SAR/QSAR study.

Eur J Med Chem 2017 Sep 30;137:365-438. Epub 2017 May 30.

Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, P.O. Box 17020, Jadavpur University, Kolkata 700032, India. Electronic address:

It is a challenging task to design target-specific and less toxic non-steroidal aromatase inhibitors (NSAIs) though the modeling studies for designing anti-aromatase molecules have been continuing for more than two decades to fight the dreaded estrogen-dependent breast cancer. In this article, different validated QSAR models are developed and analyzed to understand important physicochemical and structural parameters modulating the aromatase inhibitory activity of NSAIs. Physicochemical properties such as molar refractivity and dipole moment are found to be the most important parameters for controlling aromatase inhibition. Read More

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September 2017
10 Reads

Chemistry and biology of reactive species with special reference to the antioxidative defence status in pancreatic β-cells.

Sigurd Lenzen

Biochim Biophys Acta Gen Subj 2017 Aug 17;1861(8):1929-1942. Epub 2017 May 17.

Institute of Experimental Diabetes Research, Hannover Medical School, 30623 Hannover, Germany. Electronic address:

Background: Diabetes mellitus is a serious metabolic disease. Dysfunction and subsequent loss of the β-cells in the islets of Langerhans through apoptosis ultimately cause a life-threatening insulin deficiency. The underlying reason for the particular vulnerability of the β-cells is an extraordinary sensitivity to the toxicity of reactive oxygen and nitrogen species (ROS and RNS) due to its low antioxidative defense status. Read More

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August 2017
9 Reads

Poly(l-lysine)-Coated Liquid Crystal Droplets for Cell-Based Sensing Applications.

J Phys Chem B 2017 04 16;121(16):4247-4256. Epub 2017 Mar 16.

Department of Chemical Sciences and §Department of Biological Sciences, Indian Institute of Science Education and Research Mohali (IISERM) , Knowledge City, Sector-81, SAS Nagar, Mohali 140306, India.

Exploring intermolecular interactions in the presence of biomolecules that dictate director configurations of liquid crystals (LCs) enables new techniques for optically probing complex biological phenomena and realizing new classes of sensors and actuators. However, the design of a new approach by probing direct protein-LC interactions (in aqueous media) that can mimic chemico-biological interactions at the cellular level remains elusive. Here, we present a simple method to produce biocompatible LC droplets through poly(l-lysine) (PLL)-LC interactions in situ for reporting the presence of cells and monitoring the real-time interaction of cells with their environments that are mediated by topological defects in those droplets. Read More

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April 2017
1 Read

Data on expression of lipoxygenases-5 and -12 in the normal and acetaminophen-damaged liver.

Data Brief 2016 Jun 31;7:1199-203. Epub 2016 Mar 31.

Department of Functional Sciences, University of Medicine and Pharmacy "Victor Babes", 2 Eftimie Murgu Sq., 300041 Timisoara, Romania.

Here we present additional data on the expression of lipoxygenases -5 and -12 in the normal and acetaminophen-damaged liver, which are associated with our manuscript recently published in Chemico-Biological Interactions on lipid metabolism and eicosanoid signaling pathways involved in acetaminophen-induced liver damage in a mouse model (http://dx.doi.org/10. Read More

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Chemico-biological interaction of Etravirine and its β-Cyclodextrin complex with macromolecular targets.

J Biomol Struct Dyn 2017 Apr 22;35(5):1006-1019. Epub 2016 Apr 22.

a Department of Nanosciences & Technology and Department of Chemistry, School of Science and Humanities , Karunya University , Coimbatore 641114 , Tamil Nadu , India.

The interaction of etravirine with β-cyclodextrin is analyzed by UV-visible absorption, infrared, fluorescence, nuclear magnetic resonance, two-dimensional rotational frame nuclear Overhauser effect spectroscopy, and molecular modeling studies. The 4-hydroxy-3, 5-dimethylbenzonitrile moiety is found to take part in the binding. The stoichiometry of the inclusion complex of ET with β-CD is 1:1 with the binding constant of 2. Read More

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April 2017
2 Reads

A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI).

Methods Mol Biol 2015 ;1289:89-100

Unidad de Bioinformática, Centro de Biología Molecular Severo Ochoa (CSIC-UAM), Campus de Cantoblanco UAM, Madrid, Spain.

We present a new protocol aimed at the structure-based design of drug-like molecules using a fragment approach. It starts from a suitably placed and well-defined "base fragment" and then uses an incremental construction algorithm and a scoring function to grow the molecule into prioritized candidates. The selection of the most promising solutions for synthesis and validation is guided by the optimization of the calculated ligand efficiency indices known as binding efficiency index (BEI) and surface efficiency index (SEI), which allow the user to navigate proficiently in chemico-biological space. Read More

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October 2015

Formation of reactive metabolites and management of tyrosine kinase inhibitor-induced hepatotoxicity: a literature review.

Expert Opin Drug Metab Toxicol 2015 Feb 15;11(2):231-42. Epub 2014 Nov 15.

National University of Singapore, Department of Pharmacy, Faculty of Science , 18 Science Drive 4, Singapore 117543 , Singapore +65 6516 7814, +65 6516 7963 ; +65 6779 1554 ; ,

Introduction: Existing clinical evidence indicates that many tyrosine kinase inhibitors (TKIs) are associated with idiosyncratic hepatotoxicity. TKIs possess risk factors for developing drug-induced liver injury such as their high daily dose, being substrates of P450 enzyme and being involved in significant hepatic metabolism. Several successful strategies to overcome TKI-induced hepatotoxicity include: switching to an alternative TKI with a similar mechanism of action, using an alternative dose and introduction of corticosteroids for treatment and prevention of hepatotoxicity. Read More

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February 2015

Prohexadione, a plant growth regulator, inhibits histone lysine demethylases and modulates epigenetics.

Toxicol Rep 2014 4;1:1152-1161. Epub 2014 Nov 4.

Division of Pharmaceutical Sciences, School of Pharmacy, University of Missouri-Kansas City, Kansas City, MO 64108, USA.

Background: Epigenetic modifications, particularly DNA methylation and posttranslational histone modifications regulate heritable changes in transcription without changes in the DNA sequence. Despite a number of studies showing clear links between environmental factors and DNA methylation, little is known about the effect of environmental factors on the recently identified histone lysine methylation. Since their identification numerous studies have establish critical role played by these enzymes in mammalian development. Read More

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November 2014

Boron-containing compounds: chemico-biological properties and expanding medicinal potential in prevention, diagnosis and therapy.

Expert Opin Ther Pat 2014 May 24;24(5):485-500. Epub 2014 Jan 24.

Departamento de Fisiología and Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional , Plan de San Luis y Díaz Mirón s/n, Col. Casco de Santo Tomas, Del. Miguel Hidalgo, México City, D.F, 11340 , México +52 555 7296000 ; +52 555 7296000-Ext 62751 ;

Introduction: Although the medicinal use of boron-containing compounds (BCCs) had long been limited to antiseptics, in the last few decades, these compounds have been used as antibiotics or chemotherapeutic agents. In the last few years, boron has been included in the moieties of many known drugs to improve their capacity in binding to their respective target receptors.

Areas Covered: The current review focuses on research and patent literature of the last decade related to the development of BCCs as preventive, diagnostic and therapeutic tools. Read More

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May 2014
25 Reads

Studies on the chemico-biological characteristics of bilirubin binding with collagen.

Mater Sci Eng C Mater Biol Appl 2013 Dec 28;33(8):4965-71. Epub 2013 Aug 28.

CSIR-Central Leather Research Institute, Council of Scientific and Industrial Research, Adyar, Chennai 600 020, India.

The clinical impact of bilirubin on collagen is investigated using various physical, chemical and biological methods. Thermo gravimetric analysis and differential scanning analysis of collagen-bilirubin complex matrices indicate that crosslinking does not alter their thermal behavior of collagen. The polydispersity of collagen-bilirubin complex increases in the reacting medium suggesting that there is an increase in the number of interacting points between them. Read More

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December 2013

PPAR's and Diosgenin a chemico biological insight in NIDDM.

Chem Biol Interact 2013 Nov 31;206(2):403-10. Epub 2013 Aug 31.

Department of Biotechnology, School of Life Sciences, Pondicherry University, Puducherry 605014, India.

Diosgenin a steroidal saponin found widely in nature is reported to contain several biological activities in recent years. The present work elaborates the modulation of the lipid and antioxidant profile by Diosgenin in diabetic condition. Type 2 diabetes was induced in experimental animals by feeding high fat diet (HFD) for 8 weeks followed by streptozotocin (STZ) injection (sub-diabetogenic dose; 35 mg/kg body weight). Read More

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November 2013
6 Reads

Acetylcholinesterase, glutathione and hepatosomatic index as potential biomarkers of sewage pollution and depuration in fish.

Saif M Al-Ghais

Mar Pollut Bull 2013 Sep 30;74(1):183-6. Epub 2013 Jul 30.

Department of Biology, Faculty of Science, UAE University, P.O. Box 17551, Al Ain, United Arab Emirates; Environment Protection and Development Authority, P.O. Box 11377, Ras Al Khaimah, United Arab Emirates. Electronic address:

The current study was designed to validate the biomarkers of sewage pollution in Mozambique Tilapia (Tilapia mossambica, Peters) reared in sewage treatment plant (STP) effluent in Ras Al Khaimah, United Arab Emerates, before and following depuration/detoxification. Cellular biomarkers, cholinesterase activity using acetylcholine as a substrate (acetylcholinesterase AChE) and reduced glutathione (GSH) and hepatosomatic index (HSI) were investigated in fresh water fish, Tilapia, raised in a fish farm (Group I/Clean, as Control), treated sewage water/TSW (Group II/Sewage) and thereafter exposed to fresh water in an aquarium for 6 weeks (Group III/Depurated) for depuration. The results showed significantly lower levels of AChE activities in liver (26% p<0. Read More

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September 2013

Chemico-Biological Interactions. Enzymology and molecular biology of carbonyl metabolism 16. Introduction.

Chem Biol Interact 2013 Feb;202(1-3)

Department of Biochemistry, Carver College of Medicine, The University of Iowa, Iowa City, IA 52242-1109, USA.

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February 2013
2 Reads

Climate change driven plant-metal-microbe interactions.

Environ Int 2013 Mar 21;53:74-86. Epub 2013 Jan 21.

National Environmental Engineering Research Institute-NEERI, CSIR Complex, Taramani, Chennai 600113, India.

Various biotic and abiotic stress factors affect the growth and productivity of crop plants. Particularly, the climatic and/or heavy metal stress influence various processes including growth, physiology, biochemistry, and yield of crops. Climatic changes particularly the elevated atmospheric CO₂ enhance the biomass production and metal accumulation in plants and help plants to support greater microbial populations and/or protect the microorganisms against the impacts of heavy metals. Read More

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March 2013
1 Read

The Nrf2 cell defence pathway: Keap1-dependent and -independent mechanisms of regulation.

Biochem Pharmacol 2013 Mar 5;85(6):705-17. Epub 2012 Dec 5.

MRC Centre for Drug Safety Science, Molecular & Clinical Pharmacology, Institute of Translational Medicine, University of Liverpool, L69 3GE, UK.

The transcription factor Nrf2 (NF-E2-related factor 2) plays a vital role in maintaining cellular homeostasis, especially upon the exposure of cells to chemical or oxidative stress, through its ability to regulate the basal and inducible expression of a multitude of antioxidant proteins, detoxification enzymes and xenobiotic transporters. In addition, Nrf2 contributes to diverse cellular functions including differentiation, proliferation, inflammation and lipid synthesis and there is an increasing association of aberrant expression and/or function of Nrf2 with pathologies including cancer, neurodegeneration and cardiovascular disease. The activity of Nrf2 is primarily regulated via its interaction with Keap1 (Kelch-like ECH-associated protein 1), which directs the transcription factor for proteasomal degradation. Read More

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Erythrocyte-inspired delivery systems.

Adv Healthc Mater 2012 Sep 1;1(5):537-47. Epub 2012 Aug 1.

Department of NanoEngineering and Moores Cancer Center, University of California, San Diego, La Jolla, CA 92093, USA.

Herein recent progress in developing red blood cell (RBC)-inspired delivery systems is reviewed, with an emphasis on how our growing understanding of fundamental biological properties of natural RBCs has been applied in the design and engineering of these delivery systems. Specifically, progress achieved in developing carrier RBCs, a class of delivery vehicles engineered by directly loading natural RBCs with therapeutic agents, will be reviewed. Then alternative approaches to engineering synthetic vehicles through mimicking the mechanobiological and chemico-biological properties of natural RBCs will be considered. Read More

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September 2012
3 Reads

AtlasCBS: a web server to map and explore chemico-biological space.

J Comput Aided Mol Des 2012 Sep 14;26(9):995-1003. Epub 2012 Jul 14.

Departamento de Farmacología, Universidad de Alcalá, 28871, Alcalá de Henares, Madrid, Spain.

New approaches are needed that can help decrease the unsustainable failure in small-molecule drug discovery. Ligand Efficiency Indices (LEI) are making a great impact on early-stage compound selection and prioritization. Given a target-ligand database with chemical structures and associated biological affinities/activities for a target, the AtlasCBS server generates two-dimensional, dynamical representations of its contents in terms of LEI. Read More

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September 2012

Quantitative analysis of sulphated glycosaminoglycans content of Malaysian sea cucumber Stichopus hermanni and Stichopus vastus.

Nat Prod Res 2012 23;26(7):684-9. Epub 2011 Aug 23.

Department of Biomedical Science, Faculty of Health Sciences, Universiti Kebangsaan Malaysia, 50300 Kuala Lumpur, Malaysia.

Stichopus hermanni and Stichopus vastus are sea cucumber species from the Stichopodidae family within the coastal waters of Malaysia. The integument of these invertebrates is hypothesised to contain abundant glycosaminoglycans (GAGs). GAGs are divided into non-sulphated and sulphated GAGs. Read More

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Retrospective Mapping of SAR Data for TTR Protein in Chemico-Biological Space Using Ligand Efficiency Indices as a Guide to Drug Discovery Strategies.

Mol Inform 2011 Mar 18;30(2-3):161-7. Epub 2011 Mar 18.

Drug Discovery Platform, Parc Científic Barcelona (PCB), Baldiri Reixac 4-6, E-08028 Barcelona, Spain.

We have previously reported the design and synthesis of ligands that stabilize Transthyretin protein (TTR) in order to obtain therapeutically active compounds for Familial Amyloid Polyneuropathy (FAP). We are hereby reporting a drug design strategy to optimize these ligands and map them in Chemico-Biological Space (CBS) using Ligand Efficiency Indices (LEIs). We use a binding efficiency index (BEI) based on the measured binding affinity related to the molecular weight (MW) of the compound combined with surface-binding efficiency index (SEI) based on Polar Surface Area (PSA). Read More

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March 2011
4 Reads

Ligand Efficiency Indices (LEIs): More than a Simple Efficiency Yardstick.

Mol Inform 2011 Mar 17;30(2-3):122-32. Epub 2011 Mar 17.

Drug Discovery Platform, Parc Científic Barcelona (PCB), Baldiri Reixac 4-6, E-08028 Barcelona, Spain.

The concept of ligand efficiency and the usage of ligand efficiency values to assess the quality of fragments and compounds is becoming more accepted in the practice of medicinal chemistry. This is particularly true as it refers to the efficiency of ligands per unit size (i.e. Read More

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Insulin-secretagogue, antihyperlipidemic and other protective effects of gallic acid isolated from Terminalia bellerica Roxb. in streptozotocin-induced diabetic rats.

Chem Biol Interact 2011 Jan 13;189(1-2):112-8. Epub 2010 Nov 13.

Department of Biotechnology, Holy Cross College, Teppakulam PO, Main Gauard Gate, Trichy, Tamil Nadu, India.

Diabetes mellitus causes derangement of carbohydrate, protein and lipid metabolism which eventually leads to a number of secondary complications. Terminalia bellerica is widely used in Indian medicine to treat various diseases including diabetes. The present study was carried out to isolate and identify the putative antidiabetic compound from the fruit rind of T. Read More

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January 2011
3 Reads

Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation.

Drug Discov Today 2010 Oct 19;15(19-20):804-11. Epub 2010 Aug 19.

Center for Pharmaceutical Biotechnology, University of Illinois at Chicago, 60607, USA.

We propose a numerical framework that permits an effective atlas-like representation of chemico-biological space based on a series of Cartesian planes mapping the ligands with the corresponding targets connected by an affinity parameter (K(i) or related). The numerical framework is derived from the concept of ligand efficiency indices, which provide a natural coordinate system combining the potency toward the target (biological space) with the physicochemical properties of the ligand (chemical space). This framework facilitates navigation in the multidimensional drug discovery space using map-like representations based on pairs of combined variables related to the efficiency of the ligands per Dalton (molecular weight or number of non-hydrogen atoms) and per unit of polar surface area (or number of polar atoms). Read More

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October 2010
5 Reads

Structural contributions of substrates to their binding to P-Glycoprotein. A TOPS-MODE approach.

Curr Pharm Des 2010 ;16(24):2676-709

Department of Mathematics and Statistics, Institute of Complexity Systems, University of Strathclyde Glasgow, UK.

A topological substructural molecular design approach (TOPS-MODE) has been used to formulate structural rules for binding of substrates of P-glycoprotein (P-gp). We first review some of the models developed in the recent literature for predicting binding to P-gp. Then, we develop a model using TOPS-MODE, which is able to identify 88. Read More

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Differing views of the role of selenium in thioredoxin reductase.

Amino Acids 2011 Jun 21;41(1):73-89. Epub 2010 Feb 21.

Department of Biochemistry, College of Medicine, University of Vermont, Burlington, 05405, USA.

This review covers three different chemical explanations that could account for the requirement of selenium in the form of selenocysteine in the active site of mammalian thioredoxin reductase. These views are the following: (1) the traditional view of selenocysteine as a superior nucleophile relative to cysteine, (2) the superior leaving group ability of a selenol relative to a thiol due to its significantly lower pK (a) and, (3) the superior ability of selenium to accept electrons (electrophilicity) relative to sulfur. We term these chemical explanations as the "chemico-enzymatic" function of selenium in an enzyme. Read More

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June 2011
2 Reads

Scavenging activity of aminoantipyrines against hydroxyl radical.

Eur J Med Chem 2010 Jun 2;45(6):2258-64. Epub 2010 Feb 2.

REQUIMTE, CQFB, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Campus de Caparica, 2829-516 Caparica, Portugal.

The pyrazolone derivatives antipyrine and 4-(N,N-dimethyl)-aminoantipyrine (aminopyrine) have long been used as analgesic, antipyretic and anti-inflammatory drugs. However, in spite of its recognized therapeutic benefits, the use of pyrazolones has been associated with agranulocytosis. Though the oxidation of aminopyrine by neutrophil-generated hypochlorous acid (HOCl), leading to the formation of a cation radical, has been considered responsible for the potential bone marrow toxicity, the reaction mechanisms of pyrazolones against other reactive oxygen species (ROS) remains elusive. Read More

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June 2010
1 Read

Chemico-Biological Interactions. Editorial.

James A Bond

Chem Biol Interact 2010 Apr 18;185(1):1-3. Epub 2010 Feb 18.

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April 2010
3 Reads

QSAR modeling for quinoxaline derivatives using genetic algorithm and simulated annealing based feature selection.

P Ghosh M C Bagchi

Curr Med Chem 2009 ;16(30):4032-48

Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology, 4 Raja S.C. Mullick Road, Jadavpur, Kolkata-700032, India.

With a view to the rational design of selective quinoxaline derivatives, 2D and 3D-QSAR models have been developed for the prediction of anti-tubercular activities. Successful implementation of a predictive QSAR model largely depends on the selection of a preferred set of molecular descriptors that can signify the chemico-biological interaction. Genetic algorithm (GA) and simulated annealing (SA) are applied as variable selection methods for model development. Read More

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February 2010
1 Read



Phytother Res 2009 Sep;23(9):viii

The following article from Phytotherapy Research, 'Antiaging effect of purslane herb aqueous extracts and its mechanism of Action' by Huang Hao, Yu Nancai, Fu Lei, Su Wen, Huang Guofu, Wu Yanxia, Huang Hanju, Liu Qian published online on 15(th) April 2009 in Wiley InterScience (www.interscience.wiley. Read More

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September 2009

Potential health benefits of broccoli- a chemico-biological overview.

Mini Rev Med Chem 2009 Jun;9(6):749-59

Department of Surgery, University of Connecticut School of Medicine, Farmington, CT 06030-1110, USA.

The concept that bioactive components in functional foods are efficacious for the improvement of health, has recently gained much importance. The cruciferous vegetables which include broccoli, cabbage and cauliflower are excellent source of phytochemicals including glucosinolates and their byproducts, phenolics and antioxidant vitamins as well as dietary minerals. Broccoli consumption mediates a variety of functions including providing antioxidants, regulating enzymes and controlling apoptosis and cell cycle. Read More

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June 2009
6 Reads

Preliminary chemico-biological studies on Ru(III) compounds with S-methyl pyrrolidine/dimethyl dithiocarbamate.

J Inorg Biochem 2009 May 31;103(5):774-82. Epub 2009 Jan 31.

Department of Chemical Sciences, University of Padova, Italy.

[RuCl(3).nH(2)O] and Na(trans-[RuCl(4)(DMSO)(2)]) were reacted with 1-pyrrolidinedithiocarbamate (PDT), its S-methyl ester (PDTM), and N,N-dimethylcarbamodithioic acid methyl ester (DMDTM) in water or methanol in order to obtain the corresponding Ru(III) derivatives. Once isolated and purified, the complexes were characterized by means of elemental analysis, conductivity measurements, FT-IR and (1)H NMR spectroscopy, ion electrospray mass spectrometry (ESI-MS), and thermal analyses. Read More

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May 2009
1 Read

Chitosan as a lipid binder: a langmuir monolayer study of chitosan-lipid interactions.

Biomacromolecules 2007 Aug 14;8(8):2611-7. Epub 2007 Jul 14.

Faculty of Chemistry, Jagiellonian University, 30-060 Kraków, Ingardena 3, Poland.

Owing to its distinct chemico-biological properties, chitosan, a cationic biopolymer, offers a great potential in multifarious bioapplications. One such application is as a dietary antilipidemic supplement to be used to reduce obesity/overweight and to lower cholesterol. The lipid-binding efficiency of chitosan, however, remains debatable. Read More

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Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach.

I M Kapetanovic

Chem Biol Interact 2008 Jan 16;171(2):165-76. Epub 2006 Dec 16.

Chemopreventive Agent Development Research Group, Division of Cancer Prevention, National Cancer Institute, 6130 Executive Building, Suite 2117, MSC 7322, Bethesda, MD 20892-7322, United States.

It is generally recognized that drug discovery and development are very time and resources consuming processes. There is an ever growing effort to apply computational power to the combined chemical and biological space in order to streamline drug discovery, design, development and optimization. In biomedical arena, computer-aided or in silico design is being utilized to expedite and facilitate hit identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues. Read More

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January 2008
9 Reads

Peptide vector for gene delivery with high affinity for phosphatidylserine.

J Pept Sci 2006 Oct;12(10):626-32

Pharmaceutical Research Center, Mochida Pharmaceutical Co., Ltd., Gotemba 412-8524, Japan.

Since phosphatidylserine (PS) is known to translocate to the external face of the plasma membrane when the cell membrane becomes disordered, we decided to focus our attention on PS as a target molecule for gene delivery. In this paper, the novel peptide Td3701 was designed, synthesized, and characterized for its physico-chemico-biological properties. Td3701 simultaneously exhibited both characters as a DNA carrier and a sensor probe for active targeting, which seemed to be triggered by structural changes in the presence of PS. Read More

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October 2006

Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds.

J Mol Graph Model 2006 Nov 17;25(3):275-88. Epub 2006 Feb 17.

Complex Systems Research Group, RIAIDT, Edificio CACTUS, University of Santiago de Compostela, Santiago de Compostela 15782, Spain.

We use the topological sub-structural molecular design (TOPS-MODE) approach to formulate structural alert rules for chromosome aberration (CA) of organic compounds. First, a classification model was developed to group chemicals as active/inactive respect to CA. A procedure for extracting structural information from orthogonalized TOPS-MODE descriptors was then implemented. Read More

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November 2006

[Some properties of plasmocoagulase of the causative agents of glanders and melioidosis].

Zh Mikrobiol Epidemiol Immunobiol 2005 May-Jun(3):87-9

Criteria for the evaluation of the plasmocoagulase activity of natural isolates and mutant strains of the causative agents of glanders and melioidosis were worked out, which made it possible to subdivide them by this sign into pathogens with high, moderate and low activity. Plasmocoagulase produced by pathogenic Burkholderia was shown to be a thermolabile enzyme, comparatively stable with respect to the action of such chemico-biological agents as hydrogen peroxide and chloramine. Read More

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Detergent-resistant membranes should not be identified with membrane rafts.

Trends Biochem Sci 2005 Aug;30(8):430-6

Department of Physiology and Pharmacology, Sackler Faculty of Medicine, Tel-Aviv University, Israel.

Three originally distinct concepts - lipid rafts, detergent-resistant membranes (DRMs) and liquid-ordered (lo) lipid phases - are often confused in current literature; many researchers have assumed that all three names refer to the same chemico-biological entity. In fact, theoretical and experimental findings provide strong evidence against identifying DRMs with rafts and lo domains. Because much of what we think we know about lipid rafts is based on their unjustified identification as DRMs, functional domains in biological membranes might differ markedly from the generally accepted picture. Read More

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August 2005
126 Citations
11.230 Impact Factor

Advancing drug discovery through systems biology.

Drug Discov Today 2003 Feb;8(4):175-83

Beyond Genomics, 40 Bear Hill Road, Waltham, MA 02451, USA.

Pharmaceutical companies are facing an urgent need to both increase their lead compound and clinical candidate portfolios and satisfy market demands for continued innovation and revenue growth. Here, we outline an emerging approach that attempts to facilitate and alleviate many of the current drug discovery issues and problems. This is, in part, achieved through the systematic integration of technologies, which results in a superior output of data and information, thereby enhancing our understanding of biological function, chemico-biological interactions and, ultimately, drug discovery. Read More

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February 2003
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Enhancement of binary QSAR analysis by a GA-based variable selection method.

J Mol Graph Model 2002 Jan;20(4):259-68

Computer-Aided Drug Discovery, Pharmacia, Kalamazoo, MI 49007, USA.

Binary quantitative structure-activity relationship (QSAR) is an approach for the analysis of high throughput screening (HTS) data by correlating structural properties of compounds with a "binary" expression of biological activity (1 = active and 0 = inactive) and calculating a probability distribution for active and inactive compounds in a training set. Successfully deriving a predictive binary or any QSAR model largely depends on the selection of a preferred set of molecular descriptors that can capture the chemico-biological interaction for a particular biological target. In this study, a genetic algorithm (GA) was applied as a variable selection method in binary QSAR analysis. Read More

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January 2002

Kinetics of chlorambucil in vitro: effects of fluid matrix, human gastric juice, plasma proteins and red cells.

Chem Biol Interact 1997 Mar;103(3):187-98

Department of Clinical Chemistry, Tampere University Hospital, Finland.

The mechanisms involved in the bioavailability of chlorambucil or 4-[p-(bis[2-hydroxyethyl]amino)phenyl]-butyric acid are poorly understood. The effects of different matrices on the disintegration of chlorambucil were investigated by HPLC, 1H NMR, 31P NMR, and mass spectrometry. Cellular incorporation and protein binding of the drug in vitro was assessed with [3H]-chlorambucil. Read More

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Cell type-dependent effect of sodium valproate on human immunodeficiency virus type 1 replication in vitro.

AIDS Res Hum Retroviruses 1997 Jan;13(2):187-92

Rega Institute for Medical Research, Katholieke Universiteit Leuven, Belgium.

Sodium valproate (VPA), a simple branched-chain fatty acid that has anticonvulsant activity and is used in the treatment of many forms of epilepsy, has been reported to stimulate human immunodeficiency virus (HIV) type 1 replication in acutely infected CEM and chronically infected U1 cells (Chemico-Biological Interactions 1994;91:111-121). When attempting to reproduce and extend these findings, we confirmed that VPA is able to stimulate HIV-1(IIIB) replication in acutely infected CEM and C8166 T lymphocytic cell lines and chronically infected ACH-2 and U937/IIIB/LAI cells in a concentration-dependent manner. The stimulatory effect of VPA on HIV replication in CEM cells was not increased by pretreatment of the cells with VPA for 24 hr before infection. Read More

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January 1997

Differences between thymic and splenic cells of the rat: biochemical and physico-chemical investigations in vitro on DNA topoisomerase II--inhibitors and thiyl radicals.

K Tempel

Z Naturforsch C 1993 Nov-Dec;48(11-12):946-51

Institut für Pharmakologie, Toxikologie und Pharmazie, Universität München, Bundesrepublik Deutschland.

Interactions of novobiocin (NB) and nalidixic acid (NA) with thiols were investigated in vitro in thymic (T-) and splenic (S-) cells of the rat, by determining nucleic acid synthesis as well as nucleoid sedimentation and viscosity of alkaline cell lysates. In T-cells NB, at concentrations of 0.35-1. Read More

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Chemico/biological investigation of contaminated sediment from the Hamilton Harbour area of western Lake Ontario.

Environ Mol Mutagen 1993 ;22(2):61-70

Department of Chemistry, McMaster University, Hamilton, Ontario, Canada.

Highly contaminated sediment from the Hamilton Harbour area of western Lake Ontario was examined using a bioassay-directed fractionation methodology. A sediment sample was extracted using a Soxhlet apparatus and the resulting extract was fractionated into compound classes using an alumina clean-up step and high performance liquid chromatographic techniques. The resulting fractions were subjected to bioassays using TA98- and TA100-like strains modified by the inclusion of genes for the activating enzymes nitroreductase and O-acetyl-transferase. Read More

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September 1993

Isolation of a metastasizing cancer cell line from an aflatoxin B1-induced rat liver tumor.

Chem Pharm Bull (Tokyo) 1992 May;40(5):1299-302

Department of Chemico-Biological Interactions, Chiba University, Japan.

An attempt was made to isolate cancer cell lines from liver tumors that had been induced by aflatoxin B1 (AFB1) in rats. A clonal cell line named AFB-1 was isolated from a liver tumor that was histologically diagnosed as hepatocellular carcinoma. When AFB-1 cells were inoculated into the subcutaneous tissue at the dorsal region of syngenic animals, they metastasized from the site of inoculation into the abdominal cavity to form many tumor nodules throughout the serous membrane and metastatic foci in the kidney and pancreas. Read More

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