3 publications
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Computational Software Assisted Multiple Therapeutic Targets Oriented Screening of Some Natural Alkaloid CompoundsBy Tomy Muringayil Joseph, Debarshi Kar Mahapatra
Abstract: The current efforts endeavor towards the computational exploration of some interestingpharmacological potentials of some natural alkaloids by using the Schrodinger Maestro 9.1software. The excellence in therapeutics was screened against five most imperative targets:Cyclin-Dependent Kinase-5 (anti-cancer), Cycloxygenase-2 (anti-inflammatory), Proteinkinase C (anti-cancer), Dipeptidyl peptidase (anti-diabetic), and Angiotensin-1-ConvertingEnzyme (anti-hypertensive). The alkaloids which were previously reported to possessantibiotic activities against Bacillus subtilis, Staphylococcus aureus, and Mycobacteriumsmegmatis and anti-photo-oxidative, have now perceived to be multi-dimensional …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 2, 2019 · pp. 5–9 Read article →
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Anti-inflammatory Potentials of Various Oxine Compound Series as Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Induced-Fit Molecular Docking and Pharmacokinetic Prediction StudiesBy Tomy Muringayil Joseph, Debarshi Kar Mahapatra
Abstract: The present investigation is an exploration of multiple oxine series in inhibiting crucial anti-inflammatory targets such as cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) by employing the Glide module of Maestro 9.1 software for induced fit docking (IFD). The study also focuses in exploration towards the essential pharmacokinetic parameters (QPlogPo/w, QPlogS, predicted aqueous solubility, QPPCaco, QPPMDCK, and percentage of human oral absorption). The study highlighted the …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 3, 2018 · pp. 16–23 Read article →
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Emerging Therapeutic Discovery Against Escherichia coli Infection by Rational Inhibition of Fatty Acid Responsive Transcription Factor: Theoretical Molecular Investigations of Some Metabolites as Inhibitors of Fatty Acid Metabolism ProteinBy Tomy Muringayil Joseph, Debarshi Kar Mahapatra
Abstract: For the discovery of effective agent for overcoming resistance against Escherichia coli (E. coli) bacteria by modulating Fatty Acid Metabolism Protein (FadR)—a Fatty Acid Responsive Transcription Factor. The present study involved discovery of some metabolites of furan, furan-2-yl, macrolactin, and chromene scaffold via in silico structure-based drug design (SBDD) technique by utilizing the Maestro 9.1 software. The study will provide clues, motivate, and throw light on imperative aspects for the …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 3, 2018 · pp. 1–7 Read article →