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Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads

Journal of biomolecular structure & dynamics, 2018-05, Vol.36 (7), p.1878-1892

2018

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Computational Studies for Structure-Based Drug Designing Against Transmembrane Receptors: pLGICs and Class A GPCRs

Frontiers in physics, 2018-09, Vol.6

2018

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Molecular Shape Analysis-Guided Virtual Screening Platform for Adenosine Kinase Inhibitors

Bioinformatics and Biology Insights, 2016-01, Vol.2016 (10), p.97-103

2016

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Positively Charged Nitrogen is Not Indispensable Requirement for Binding of Nitrogenous κ-Opioid Agonists: Insights from Docking Studies

Letters in drug design & discovery, 2014-07, Vol.11 (6), p.809-813

2014

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Discovery of Safe and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with Activity against Experimental Visceral Leishmaniasis

Antimicrobial Agents and Chemotherapy, 2012, Vol.56 (1), p.432-445

2012

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A rare case report of natal tooth, neonatal tooth (dentitia praecox) and fibrous hyperplasia (Riga fede disease) of same newborn patient

International dental journal of student's research, 2024-01, Vol.11 (4), p.176-179

2024

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Chelerythrine-lysozyme interaction: spectroscopic studies, thermodynamics and molecular modeling exploration

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (25), p.16630-16645

2015

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Computational analysis of BACE1-ligand complex crystal structures and linear discriminant analysis for identification of BACE1 inhibitors with anti P-glycoprotein binding property

Journal of biomolecular structure & dynamics, 2018-01, Vol.36 (1), p.262-276

2018

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3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis

Journal of biomolecular structure & dynamics, 2015-02, Vol.33 (2), p.344-364

2015

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Aristolochic acid and its derivatives as inhibitors of snake venom L-amino acid oxidase

Toxicon (Oxford), 2017-11, Vol.138, p.1-17

2017

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Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening

Molecular bioSystems, 2015-07, Vol.11 (7), p.1955-1972

2015

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Polyamines and its analogue modulates amyloid fibrillation in lysozyme: A comparative investigation

Biochimica et biophysica acta. General subjects, 2020-05, Vol.1864 (5), p.129557-129557, Article 129557

2020

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Binding of the Iminium and Alkanolamine Forms of Sanguinarine to Lysozyme: Spectroscopic Analysis, Thermodynamics, and Molecular Modeling Studies

The journal of physical chemistry. B, 2014-11, Vol.118 (46), p.13077-13091

2014

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Integration of ligand and structure based approaches for identification of novel MbtI inhibitors in Mycobacterium tuberculosis and molecular dynamics simulation studies

Journal of molecular graphics & modelling, 2016-11, Vol.70, p.14-22

2016

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Evaluation of anti-diabetic and alpha glucosidase inhibitory action of anthraquinones from Rheum emodi

Food & function, 2015-08, Vol.6 (8), p.2693-2700

2015

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Functional compensation of glutathione S-transferase M1 (GSTM1) null by another GST superfamily member, GSTM2

Scientific reports, 2013-09, Vol.3 (1), p.2704-2704, Article 2704

2013

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Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of γ-secretase inhibitors

Molecular diversity, 2012-08, Vol.16 (3), p.563-577

2012

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Synthesis of chiral oxepanes and pyrans by 3- O-allylcarbohydrate nitrone cycloaddition (3-OACNC)

Tetrahedron, 2003-06, Vol.59 (25), p.4623-4639

2003

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In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway

Journal of molecular modeling, 2012-05, Vol.18 (5), p.1855-1866

2012

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Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screeningElectronic supplementary information (ESI) available. See DOI: 10.1039/c5mb00088b

2015-06

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Cross-talk between allosteric and orthosteric binding sites of γ-amino butyric acid type A receptors (GABAA-Rs): A computational study revealing the structural basis of selectivity

Journal of biomolecular structure & dynamics, 2019-08, Vol.37 (12), p.3065-3080

2019

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Structural and thermodynamic analysis of the binding of tRNAphe by the putative anticancer alkaloid chelerythrine: Spectroscopy, calorimetry and molecular docking studies

Journal of photochemistry and photobiology. B, Biology, 2016-08, Vol.161, p.335-344

2016

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Capturing state-dependent dynamic events of GABA A -receptors: a microscopic look into the structural and functional insights

Journal of biomolecular structure & dynamics, 2016-08, Vol.34 (8), p.1818-1837

2016

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Enhanced basepair dynamics pre-disposes protein-assisted flips of key bases in DNA strand separation during transcription initiation

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (14), p.9449-9459

2018

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Enhanced basepair dynamics pre-disposes protein-assisted flips of key bases in DNA strand separation during transcription initiationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp01119b

2018-04

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Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads

Computational Studies for Structure-Based Drug Designing Against Transmembrane Receptors: pLGICs and Class A GPCRs

Molecular Shape Analysis-Guided Virtual Screening Platform for Adenosine Kinase Inhibitors

Positively Charged Nitrogen is Not Indispensable Requirement for Binding of Nitrogenous κ-Opioid Agonists: Insights from Docking Studies

Discovery of Safe and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with Activity against Experimental Visceral Leishmaniasis

A rare case report of natal tooth, neonatal tooth (dentitia praecox) and fibrous hyperplasia (Riga fede disease) of same newborn patient

Chelerythrine-lysozyme interaction: spectroscopic studies, thermodynamics and molecular modeling exploration

Computational analysis of BACE1-ligand complex crystal structures and linear discriminant analysis for identification of BACE1 inhibitors with anti P-glycoprotein binding property

3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis

Aristolochic acid and its derivatives as inhibitors of snake venom L-amino acid oxidase

Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening

Polyamines and its analogue modulates amyloid fibrillation in lysozyme: A comparative investigation

Binding of the Iminium and Alkanolamine Forms of Sanguinarine to Lysozyme: Spectroscopic Analysis, Thermodynamics, and Molecular Modeling Studies

Integration of ligand and structure based approaches for identification of novel MbtI inhibitors in Mycobacterium tuberculosis and molecular dynamics simulation studies

Evaluation of anti-diabetic and alpha glucosidase inhibitory action of anthraquinones from Rheum emodi

Functional compensation of glutathione S-transferase M1 (GSTM1) null by another GST superfamily member, GSTM2

Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of γ-secretase inhibitors

Synthesis of chiral oxepanes and pyrans by 3- O-allylcarbohydrate nitrone cycloaddition (3-OACNC)

In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway

Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screeningElectronic supplementary information (ESI) available. See DOI: 10.1039/c5mb00088b

Cross-talk between allosteric and orthosteric binding sites of γ-amino butyric acid type A receptors (GABAA-Rs): A computational study revealing the structural basis of selectivity

Structural and thermodynamic analysis of the binding of tRNAphe by the putative anticancer alkaloid chelerythrine: Spectroscopy, calorimetry and molecular docking studies

Capturing state-dependent dynamic events of GABA A -receptors: a microscopic look into the structural and functional insights

Enhanced basepair dynamics pre-disposes protein-assisted flips of key bases in DNA strand separation during transcription initiation

Enhanced basepair dynamics pre-disposes protein-assisted flips of key bases in DNA strand separation during transcription initiationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp01119b

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