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Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation

Scientific reports, 2020-10, Vol.10 (1), p.17716, Article 17716

2020

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Three-Dimensional-QSAR and Relative Binding Affinity Estimation of Focal Adhesion Kinase Inhibitors

Molecules (Basel, Switzerland), 2023-02, Vol.28 (3), p.1464

2023

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Binding Studies and Lead Generation of Pteridin-7(8H)-one Derivatives Targeting FLT3

International journal of molecular sciences, 2022-07, Vol.23 (14), p.7696

2022

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A Protoberberine derivative HWY336 selectively inhibits MKK4 and MKK7 in mammalian cells: the importance of activation loop on selectivity

PloS one, 2014-04, Vol.9 (4), p.e91037

2014

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Structure–activity relationship and in silico development of c‐Met kinase inhibitors

Bulletin of the Korean Chemical Society, 2022, 43(6), , pp.882-892

2022

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Molecular Modeling Study of c-KIT/PDGFRα Dual Inhibitors for the Treatment of Gastrointestinal Stromal Tumors

International journal of molecular sciences, 2020-11, Vol.21 (21), p.8232

2020

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Computational study of paroxetine-like inhibitors reveals new molecular insight to inhibit GRK2 with selectivity over ROCK1

Scientific reports, 2019-09, Vol.9 (1), p.13053-14, Article 13053

2019

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Molecular Modeling Studies of N -phenylpyrimidine-4-amine Derivatives for Inhibiting FMS-like Tyrosine Kinase-3

International journal of molecular sciences, 2021-11, Vol.22 (22), p.12511

2021

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Computational Analysis of Pyridopyrimidine-based Polo Like Kinase 2 (PLK2) Inhibitors: Examining the Structural Basis for Anticancer Activity

Letters in drug design & discovery, 2017-05, Vol.14 (5), p.581-596

2017

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3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors

Arabian journal of chemistry, 2020-01, Vol.13 (1), p.1052-1078

2020

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Computer aided designing of novel pyrrolopyridine derivatives as JAK1 inhibitors

Scientific reports, 2021-11, Vol.11 (1), p.23051-23051, Article 23051

2021

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In silico study of desmosdumotin as an anticancer agent: homology modeling, docking and molecular dynamics simulation approach

Anti-cancer agents in medicinal chemistry, 2013-12, Vol.13 (10), p.1636-1644

2013

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Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR

Bulletin of the Korean Chemical Society, 2021, 42(8), , pp.1093-1111

2021

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Structural Insights from Molecular Modeling of Isoindolin-1-One Derivatives as PI3Kγ Inhibitors against Gastric Carcinoma

Biomedicines, 2022-03, Vol.10 (4), p.813

2022

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Molecular Modelling Studies on Pyrazole Derivatives for the Design of Potent Rearranged during Transfection Kinase Inhibitors

Molecules (Basel, Switzerland), 2021-01, Vol.26 (3), p.691

2021

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Designing of the N-ethyl-4-(pyridin-4-yl)benzamide based potent ROCK1 inhibitors using docking, molecular dynamics, and 3D-QSAR

PeerJ (San Francisco, CA), 2021-08, Vol.9, p.e11951-e11951, Article e11951

2021

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Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study

PloS one, 2012-03, Vol.7 (3), p.e32864-e32864

2012

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High-temperature in situ crystallographic observation of reversible gas sorption in impermeable organic cages

Proceedings of the National Academy of Sciences - PNAS, 2015-11, Vol.112 (46), p.14156-14161

2015

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Anion Receptors Selective for Oxoanions of Phosphorus and the Importance of Partial Charge

Bulletin of the Korean Chemical Society, 2021, 42(2), , pp.193-199

2021

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Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide binding domain

European journal of medicinal chemistry, 2011-09, Vol.46 (9), p.4078-4088

2011

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Docking and 3D-QSAR Studies of Hydrazone and Triazole Derivatives for Selective Inhibition of GRK2 over ROCK2

Letters in drug design & discovery, 2020-01, Vol.17 (5), p.618-632

2020

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Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach

Archives of Pharmacal Research, 2016, 39(3), , pp.328-339

2016

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Design of New Therapeutic Agents Targeting FLT3 Receptor Tyrosine Kinase Using Molecular Docking and 3D-QSAR Approach

Letters in drug design & discovery, 2020-01, Vol.17 (5), p.585-596

2020

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In silico studies on 2-substituted phenol quinazoline derivatives as RET receptor tyrosine kinase antagonists

Medicinal chemistry research, 2017-12, Vol.26 (12), p.3228-3239

2017

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3D-QSAR Assisted Design of Novel 7-Deazapurine Derivatives as TNNI3K Kinase Inhibitors Using Molecular Docking and Molecular Dynamics Simulation

Letters in drug design & discovery, 2020-01, Vol.17 (2), p.155-168

2020

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Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation

Three-Dimensional-QSAR and Relative Binding Affinity Estimation of Focal Adhesion Kinase Inhibitors

Binding Studies and Lead Generation of Pteridin-7(8H)-one Derivatives Targeting FLT3

A Protoberberine derivative HWY336 selectively inhibits MKK4 and MKK7 in mammalian cells: the importance of activation loop on selectivity

Structure–activity relationship and in silico development of c‐Met kinase inhibitors

Molecular Modeling Study of c-KIT/PDGFRα Dual Inhibitors for the Treatment of Gastrointestinal Stromal Tumors

Computational study of paroxetine-like inhibitors reveals new molecular insight to inhibit GRK2 with selectivity over ROCK1

Molecular Modeling Studies of N -phenylpyrimidine-4-amine Derivatives for Inhibiting FMS-like Tyrosine Kinase-3

Computational Analysis of Pyridopyrimidine-based Polo Like Kinase 2 (PLK2) Inhibitors: Examining the Structural Basis for Anticancer Activity

3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors

Computer aided designing of novel pyrrolopyridine derivatives as JAK1 inhibitors

In silico study of desmosdumotin as an anticancer agent: homology modeling, docking and molecular dynamics simulation approach

Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR

Structural Insights from Molecular Modeling of Isoindolin-1-One Derivatives as PI3Kγ Inhibitors against Gastric Carcinoma

Molecular Modelling Studies on Pyrazole Derivatives for the Design of Potent Rearranged during Transfection Kinase Inhibitors

Designing of the N-ethyl-4-(pyridin-4-yl)benzamide based potent ROCK1 inhibitors using docking, molecular dynamics, and 3D-QSAR

Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study

High-temperature in situ crystallographic observation of reversible gas sorption in impermeable organic cages

Anion Receptors Selective for Oxoanions of Phosphorus and the Importance of Partial Charge

Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide binding domain

Docking and 3D-QSAR Studies of Hydrazone and Triazole Derivatives for Selective Inhibition of GRK2 over ROCK2

Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach

Design of New Therapeutic Agents Targeting FLT3 Receptor Tyrosine Kinase Using Molecular Docking and 3D-QSAR Approach

In silico studies on 2-substituted phenol quinazoline derivatives as RET receptor tyrosine kinase antagonists

3D-QSAR Assisted Design of Novel 7-Deazapurine Derivatives as TNNI3K Kinase Inhibitors Using Molecular Docking and Molecular Dynamics Simulation

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