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Exploring nature's bounty: identification of Withania somnifera as a promising source of therapeutic agents against COVID-19 by virtual screening and in silico evaluation

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (4), p.1858-1908

2022

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1-D MOF [Ag2(C10H10N3O3S)2(C4H8N)2]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

Journal of biomolecular structure & dynamics, 2024-09, Vol.42 (13), p.6925-6940

2024

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Exploring the antileishmanial activity of N 1,N 2-disubstituted-benzoylguanidines: synthesis and molecular modeling studies

Journal of biomolecular structure & dynamics, 2022-12, Vol.40 (22), p.11495-11510

2022

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Anxiolytic effects of N-(4,5-dihydro-5-oxo-1,2-dithiolo-[4,3,b]-pyrrole-6-yl)-N-methylformamide, a pyrroloformamide isolated from a marine Streptomyces sp., in adult zebrafish by the 5-HT system

Journal of biomolecular structure & dynamics, 2024-01, Vol.42 (1), p.445-460

2024

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Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study

Journal of biomolecular structure & dynamics, 2014-06, Vol.32 (6), p.993-1022

2014

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Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B 12 N 12 , AlB 11 N 12 and GaB 11 N 12 nanoclusters, a comparative DFT study

Journal of biomolecular structure & dynamics, 2022-11, Vol.40 (19), p.9464-9483

2022

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Synthesis, design, in silico, in vitro and in vivo (streptozotocin-induced diabetes in mice) biological evaluation of novels N-arylacetamide derivatives

Journal of biomolecular structure & dynamics, 2024-09, Vol.42 (13), p.6711-6725

2024

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Interaction of meropenem with 'N' and 'B' isoforms of human serum albumin: a spectroscopic and molecular docking study

Journal of biomolecular structure & dynamics, 2016-09, Vol.34 (9), p.1849-1864

2016

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N-acetylglucosamine-phosphatidylinositol de-N-acetylase as a novel target for probing potential inhibitor against Leishmania donovani

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.1904-1918

2023

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The formation of catalytically competent enzyme-substrate complex is not a bottleneck in lesion excision by human alkyladenine DNA glycosylase

Journal of biomolecular structure & dynamics, 2017-04, Vol.35 (5), p.950-967

2017

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Binding of Hoechst 33258 and its Derivatives to DNA

Journal of biomolecular structure & dynamics, 2009-06, Vol.26 (6), p.701-718

2009

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Phosphorus-nitrogen compounds. Part 58. Syntheses, structural characterizations and biological activities of 4-fluorobenzyl-spiro(N/O)cyclotriphosphazene derivatives

Journal of biomolecular structure & dynamics, 2023-01, Vol.41 (1), p.298-318

2023

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Conformational Dynamics of Human AP Endonuclease in Base Excision and Nucleotide Incision Repair Pathways

Journal of biomolecular structure & dynamics, 2009-04, Vol.26 (5), p.637-652

2009

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Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 μs long atomistic molecular dynamic simulations

Journal of biomolecular structure & dynamics, 2023-05, Vol.41 (8), p.3305-3320

2023

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Haptoglobin and the related haptoglobin protein: the N-terminus makes the difference

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (5), p.2244-2253

2022

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Solution structure of the N-terminal extension domain of a Schistosoma japonicum asparaginyl-tRNA synthetase

Journal of biomolecular structure & dynamics, 2024-10, Vol.42 (15), p.7934-7944

2024

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Targeting Holliday junctions by origin DNA-binding protein of herpes simplex virus type 1

Journal of biomolecular structure & dynamics, 2017-03, Vol.35 (4), p.704-723

2017

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The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation

Journal of biomolecular structure & dynamics, 2015, Vol.33 (8), p.1624-1652

2015

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Virtual screening, molecular docking, molecular dynamics and quantum chemical studies on (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate: a novel inhibitor of hepatocellular carcinoma

Journal of biomolecular structure & dynamics, 2023, Vol.41 (23), p.13595-13604

2023

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Complexes of DNA bases and Watson-Crick base pairs interaction with neutral silver Ag n (n = 8, 10, 12) clusters: a DFT and TDDFT study

Journal of biomolecular structure & dynamics, 2018-03, Vol.36 (4), p.1050-1062

Srivastava, Ruby

2018

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Computational study of the binding mechanism between farnesoid X receptor α and antagonist N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) benzamide

Journal of biomolecular structure & dynamics, 2019-04, Vol.37 (6), p.1628-1640

2019

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Synthesis, molecular docking, molecular dynamics and evaluation of Drug-Likeness properties of the fused N-Formyl pyrazoline substituted new dehydroepiandrosterone derivatives

Journal of biomolecular structure & dynamics, 2023-04, Vol.41 (6), p.2492-2503

2023

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N-substituted benzenesulfonamide compounds: DNA binding properties and molecular docking studies

Journal of biomolecular structure & dynamics, 2022-11, Vol.40 (16), p.7424-7438

2022

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The deleterious variants of N-acetylgalactosamine-6-sulfatase (GalN6S) enzyme trigger Morquio a syndrome by disrupting protein foldings

Journal of biomolecular structure & dynamics, 2024-05, Vol.42 (7), p.3700-3711

2024

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In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (1), p.143-153

2022

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Exploring nature's bounty: identification of Withania somnifera as a promising source of therapeutic agents against COVID-19 by virtual screening and in silico evaluation

1-D MOF [Ag2(C10H10N3O3S)2(C4H8N)2]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

Exploring the antileishmanial activity of N 1,N 2-disubstituted-benzoylguanidines: synthesis and molecular modeling studies

Anxiolytic effects of N-(4,5-dihydro-5-oxo-1,2-dithiolo-[4,3,b]-pyrrole-6-yl)-N-methylformamide, a pyrroloformamide isolated from a marine Streptomyces sp., in adult zebrafish by the 5-HT system

Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study

Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B 12 N 12 , AlB 11 N 12 and GaB 11 N 12 nanoclusters, a comparative DFT study

Synthesis, design, in silico, in vitro and in vivo (streptozotocin-induced diabetes in mice) biological evaluation of novels N-arylacetamide derivatives

Interaction of meropenem with 'N' and 'B' isoforms of human serum albumin: a spectroscopic and molecular docking study

N-acetylglucosamine-phosphatidylinositol de-N-acetylase as a novel target for probing potential inhibitor against Leishmania donovani

The formation of catalytically competent enzyme-substrate complex is not a bottleneck in lesion excision by human alkyladenine DNA glycosylase

Binding of Hoechst 33258 and its Derivatives to DNA

Phosphorus-nitrogen compounds. Part 58. Syntheses, structural characterizations and biological activities of 4-fluorobenzyl-spiro(N/O)cyclotriphosphazene derivatives

Conformational Dynamics of Human AP Endonuclease in Base Excision and Nucleotide Incision Repair Pathways

Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 μs long atomistic molecular dynamic simulations

Haptoglobin and the related haptoglobin protein: the N-terminus makes the difference

Solution structure of the N-terminal extension domain of a Schistosoma japonicum asparaginyl-tRNA synthetase

Targeting Holliday junctions by origin DNA-binding protein of herpes simplex virus type 1

The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation

Virtual screening, molecular docking, molecular dynamics and quantum chemical studies on (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate: a novel inhibitor of hepatocellular carcinoma

Complexes of DNA bases and Watson-Crick base pairs interaction with neutral silver Ag n (n = 8, 10, 12) clusters: a DFT and TDDFT study

Computational study of the binding mechanism between farnesoid X receptor α and antagonist N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) benzamide

Synthesis, molecular docking, molecular dynamics and evaluation of Drug-Likeness properties of the fused N-Formyl pyrazoline substituted new dehydroepiandrosterone derivatives

N-substituted benzenesulfonamide compounds: DNA binding properties and molecular docking studies

The deleterious variants of N-acetylgalactosamine-6-sulfatase (GalN6S) enzyme trigger Morquio a syndrome by disrupting protein foldings

In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening

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