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Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

Journal of biomolecular structure & dynamics, 2021-05, Vol.39 (8), p.2980-2992

2021

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Repurposing of known drugs from multiple libraries to identify novel and potential selective inhibitors of HDAC6 via in silico approach and molecular modeling

Heliyon, 2024-08, Vol.10 (15), p.e35020, Article e35020

2024

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Structure-based virtual screening for novel potential selective inhibitors of class IIa histone deacetylases for cancer treatment

Computational biology and chemistry, 2021-06, Vol.92, p.107491-107491, Article 107491

2021

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Screening of novel and selective inhibitors for neuronal nitric oxide synthase (nNOS) via structure-based drug design techniques

Journal of biomolecular structure & dynamics, 2023-05, Vol.41 (8), p.3607-3629

2023

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Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay

Journal of biomolecular structure & dynamics, 2018-09, Vol.36 (12), p.3231-3245

2018

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Crystallographic structure versus homology model: a case study of molecular dynamics simulation of human and zebrafish histone deacetylase 10

Journal of biomolecular structure & dynamics, 2020-10, Vol.38 (15), p.4397-4406

2020

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Potential inhibitors of methionine aminopeptidase type II identified via structure-based pharmacophore modeling

Molecular diversity, 2022-04, Vol.26 (2), p.1005-1016

2022

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Pharmacophore-based virtual screening for identification of potential selective inhibitors of human histone deacetylase 6

Computational biology and chemistry, 2018-12, Vol.77, p.318-330

2018

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Homology modeling of human histone deacetylase 10 and design of potential selective inhibitors

Journal of biomolecular structure & dynamics, 2019-09, Vol.37 (14), p.3627-3636

2019

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In silico screening of novel-potential inhibitor of methionine aminopeptidase 2 for the treatment of cancer

Free radical biology & medicine, 2024-06, Vol.218, p.56-56

2024

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Carboxylic acid derivatives display potential selectivity for human histone deacetylase 6: Structure-based virtual screening, molecular docking and dynamics simulation studies

Computational biology and chemistry, 2018-08, Vol.75, p.131-142

2018

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Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques

Journal of biomolecular structure & dynamics, 2021-07, Vol.39 (11), p.4100-4110

2021

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Molecular modifications on carboxylic acid derivatives as potent histone deacetylase inhibitors: Activity and docking studies

Bioorganic & medicinal chemistry, 2009-07, Vol.17 (14), p.5219-5228

2009

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Synthesis, Molecular Docking and Anticancer Activity of Diflunisal Derivatives as Cyclooxygenase Enzyme Inhibitors

Molecules (Basel, Switzerland), 2018-08, Vol.23 (8), p.1969

2018

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Exploration of the binding pocket of histone deacetylases: the design of potent and isoform-selective inhibitors

Turkish journal of biology, 2017-01, Vol.41 (6), p.901-918

2017

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Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatment

Journal of molecular graphics & modelling, 2021-07, Vol.106, p.107937-107937, Article 107937

2021

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Synthesis and investigation of cytotoxic effects of compounds derived from flurbiprofen

Journal of molecular structure, 2023-10, Vol.1289, p.135876, Article 135876

2023

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Examining the stability of binding modes of the co-crystallized inhibitors of human HDAC8 by molecular dynamics simulation

Journal of biomolecular structure & dynamics, 2020-04, Vol.38 (6), p.1751-1760

2020

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Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies

Computational biology and chemistry, 2020-06, Vol.86, p.107244, Article 107244

2020

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Novel azole-urea hybrids as VEGFR-2 inhibitors: Synthesis, in vitro antiproliferative evaluation and in silico studies

Journal of molecular structure, 2023-12, Vol.1294, p.136448, Article 136448

2023

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The design of potent HIV-1 integrase inhibitors by a combined approach of structure-based virtual screening and molecular dynamics simulation

Journal of biomolecular structure & dynamics, 2019-11, Vol.37 (17), p.4644-4650

2019

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Synthesis, molecular modeling, in vivo study and anticancer activity against prostate cancer of (+) (S)-naproxen derivatives

European journal of medicinal chemistry, 2020-12, Vol.208, p.112841, Article 112841

2020

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Homology modeling and in silico design of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes

Journal of biomolecular structure & dynamics, 2021-11, Vol.39 (17), p.6396-6414

2021

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Synthesis, molecular modeling, in vivo study, and anticancer activity of 1,2,4‐triazole containing hydrazide–hydrazones derived from (S)‐naproxen

Archiv der Pharmazie (Weinheim), 2019-06, Vol.352 (6), p.e1800365-n/a

2019

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Synthesis, in vitro and in silico studies on novel 3-aryloxymethyl-5-[(2-oxo-2-arylethyl)sulfanyl]-1,2,4-triazoles and their oxime derivatives as potent inhibitors of mPGES-1

Journal of molecular structure, 2023-01, Vol.1272, p.134154, Article 134154

2023

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Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

Repurposing of known drugs from multiple libraries to identify novel and potential selective inhibitors of HDAC6 via in silico approach and molecular modeling

Structure-based virtual screening for novel potential selective inhibitors of class IIa histone deacetylases for cancer treatment

Screening of novel and selective inhibitors for neuronal nitric oxide synthase (nNOS) via structure-based drug design techniques

Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay

Crystallographic structure versus homology model: a case study of molecular dynamics simulation of human and zebrafish histone deacetylase 10

Potential inhibitors of methionine aminopeptidase type II identified via structure-based pharmacophore modeling

Pharmacophore-based virtual screening for identification of potential selective inhibitors of human histone deacetylase 6

Homology modeling of human histone deacetylase 10 and design of potential selective inhibitors

In silico screening of novel-potential inhibitor of methionine aminopeptidase 2 for the treatment of cancer

Carboxylic acid derivatives display potential selectivity for human histone deacetylase 6: Structure-based virtual screening, molecular docking and dynamics simulation studies

Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques

Molecular modifications on carboxylic acid derivatives as potent histone deacetylase inhibitors: Activity and docking studies

Synthesis, Molecular Docking and Anticancer Activity of Diflunisal Derivatives as Cyclooxygenase Enzyme Inhibitors

Exploration of the binding pocket of histone deacetylases: the design of potent and isoform-selective inhibitors

Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatment

Synthesis and investigation of cytotoxic effects of compounds derived from flurbiprofen

Examining the stability of binding modes of the co-crystallized inhibitors of human HDAC8 by molecular dynamics simulation

Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies

Novel azole-urea hybrids as VEGFR-2 inhibitors: Synthesis, in vitro antiproliferative evaluation and in silico studies

The design of potent HIV-1 integrase inhibitors by a combined approach of structure-based virtual screening and molecular dynamics simulation

Synthesis, molecular modeling, in vivo study and anticancer activity against prostate cancer of (+) (S)-naproxen derivatives

Homology modeling and in silico design of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes

Synthesis, molecular modeling, in vivo study, and anticancer activity of 1,2,4‐triazole containing hydrazide–hydrazones derived from (S)‐naproxen

Synthesis, in vitro and in silico studies on novel 3-aryloxymethyl-5-[(2-oxo-2-arylethyl)sulfanyl]-1,2,4-triazoles and their oxime derivatives as potent inhibitors of mPGES-1

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