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Molecular modeling and lead design of substituted zanamivir derivatives as potent anti-influenza drugs
BackgroundInfluenza virus spreads infection by two main surface glycoproteins, namely hemagglutinin (HA) and neuraminidase (NA). NA cleaves the...
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Novel group-based QSAR and combinatorial design of CK-1δ inhibitors as neuroprotective agents
BackgroundTar DNA binding protein 43 (TDP-43) hyperphosphorylation, caused by Casein kinase 1 (CK-1) protein isoforms, is associated with the onset...
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Receptors for Targeting Growth Factors for Treatment of Cancers
Growth factor receptors (GFR)Growth factor receptors (GFR) GFR Growth factor receptors (GFR) are expressed on cell membranes or in the cytoplasm and...
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Computational identification of novel piperidine derivatives as potential HDM2 inhibitors designed by fragment-based QSAR, molecular docking and molecular dynamics simulations
Tumor suppressor protein p53 maintains integrity of genome and regulates the genes responsible for DNA repair mechanism, apoptosis as well as cell...
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Computational Design of Multitarget Drugs Against Alzheimer’s Disease
In the present review, the authors provide the basic background about the molecular targets implicated in the pathogenesis of Alzheimer’s disease....
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Bioinformatics and systems biology research update from the 15th International Conference on Bioinformatics (InCoB2016)
The International Conference on Bioinformatics (InCoB) has been publishing peer-reviewed conference papers in BMC Bioinformatics since 2006. Of the...
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Discovery of Potent Antihypertensive Ligands Substituted Imidazolyl Biphenyl Sulfonylureas Analogs as Angiotensin II AT1 Receptor Antagonists by Molecular Modelling Studies
To elucidate the structural properties required for antihypertensive activity, three different molecular modeling techniques; two-dimensional...
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QSAR studies for some thiazolidine-2,4-dione derivatives as PIM-2 kinase inhibitors
Quantitative structure–activity relationship (QSAR) studies were performed on a series of 21 thiazolidine-2,4-dione derivatives to find the...
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QSAR studies on 3-(4-biphenylmethyl) 4, 5-dihydro-4-oxo-3H-imidazo [4, 5-c] Pyridine derivatives as angiotensin II (AT1) receptor antagonist
QSAR studies were performed for correlating the chemical composition of 3-(4-biphenylmethyl) 4, 5-dihydro-4-oxo-3H-imidazo [4, 5-c] pyridines bearing...
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Inhibition of microsomal prostaglandin E synthase-1 by phenanthrene imidazoles: a QSAR study
Quantitative structure–activity relationships have been developed to predict the inhibitory activity of phenanthrene imidazoles toward mPGES-1. The...
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On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments
During the past decade, a large number of reports described the roles of in silicoIn silico approaches in the development of new molecules...
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A Structure–Activity Relationship Study of Naphthoquinone Derivatives as Antitubercular Agents Using Molecular Modeling Techniques
Tuberculosis (TB) is one of the major causes of death worldwide. Mycobacterium tuberculosis , the leading causative agent of TB, is responsible for...
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Molecular modelling studies for the discovery of new substituted pyridines derivatives with angiotensin II AT1 receptor antagonists
A QSAR study has been performed on a series of pyridines derivatives with potent angiotensin II AT1 receptor antagonists. Structural features...
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Pharmacophore and QSAR modeling of some structurally diverse azaaurones derivatives as anti-malarial activity
Quantitative structure–activity relationship (QSAR) and Pharmacophore studies were performed on a series of 35 azaaurones derivatives to find out the...
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Molecular modeling studies of substituted 3,4-dihydroxychalcone derivatives as 5-lipoxygenase and cyclooxygenase inhibitors
A fifty-four compound series of 5-lipoxygenase and cyclooxygenase inhibitory activity of substituted 3,4-dihydroxychalcones was subjected to the...
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QSAR and pharmacophore approach on substituted imidazole derivatives as angiotensin II receptor antagonists
A QSAR analyses of 32 aminomethyl and acylaminomethyl substituents derivatives were carried out to interpret the relationship between structural...
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Molecular modeling studies of some substituted chalcone derivatives as cysteine protease inhibitors
The quantitative structure–activity relationship (QSAR) studies were performed on a series of 42 chalcone derivatives to find out the structural...
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Molecular modeling and pharmacophore approach for structural requirements of some 2-substituted-1-naphthols derivatives as potent 5-lipoxygenase inhibitors
Molecular modeling and pharmacophore study has been performed on a series of 2-Substituted-1-naphthols derivatives with potent 5-lipoxygenase...
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Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives
Antioxidants are important defenders of the human body against nocive free radicals, which are the causative agents of most life-threatening...
