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Synthesis, characterization, quantum mechanical calculations and biomedical docking studies on curcumin analogs: 2, 6-(Difurfurylidene) cyclohexanone and 2, 6 – Bis (2,6-Dichloro Benzylidene) Cyclohexanone

Heliyon, 2024-10, Vol.10 (19), p.e38300, Article e38300

2024

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Atom Based 3D-QSAR, Molecular Docking and Density Functional Theory Approaches to Identify Novel JNK-1 Inhibitor

Combinatorial chemistry & high throughput screening, 2016-01, Vol.19 (9), p.771-797

2016

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Identification of important chemical features of 11β-hydroxysteroid dehydrogenase type1 inhibitors: application of ligand based virtual screening and density functional theory

International journal of molecular sciences, 2012-04, Vol.13 (4), p.5138-5162

2012

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Insight Mechanism of the Selective Lanosterol Synthase Inhibitor: Molecular Modeling, Docking and Density Functional Theory Approaches

Current computer-aided drug design, 2017-12, Vol.13 (4), p.275

2017

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Pharmacophore design, virtual screening, molecular docking and optimization approaches to discover potent thrombin inhibitors

Combinatorial chemistry & high throughput screening, 2013-11, Vol.16 (9), p.702-720

2013

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3D-QSAR modeling, molecular docking and quantum mechanical approaches to identify pleckstrin homology domain of new AKT1 inhibitors

AIP Conference Proceedings, 2019, Vol.2117 (1)

2019

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Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors

Bulletin of the Korean Chemical Society, 2012, 33(5), , pp.1707-1714

2012

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Molecular Dynamics Simulation Study for Ionic Strength Dependence of RNA-host factor Interaction in Staphylococcus aureus Hfq

Bulletin of the Korean Chemical Society, 2010, 31(6), , pp.1519-1526

2010

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Pharmacophore Design for Anti-inflammatory Agent Targeting Interleukin-2 Inducible Tyrosine Kinase (Itk)

Bulletin of the Korean Chemical Society, 2010, 31(11), , pp.3333-3340

2010

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Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

BioSystems, 2015-12, Vol.138, p.39-52

2015

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Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies

Computational biology and chemistry, 2016-04, Vol.61, p.47-61

2016

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Combined ligand based pharmacophore modeling, virtual screening methods to identify critical chemical features of novel potential inhibitors for phosphodiesterase-5

Journal of the Taiwan Institute of Chemical Engineers, 2011-09, Vol.42 (5), p.709-718

2011

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Combined chemical feature-based assessment and Bayesian model studies to identify potential inhibitors for Factor Xa

Medicinal chemistry research, 2012-12, Vol.21 (12), p.4083-4099

2012

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Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding

Journal of biomolecular structure & dynamics, 2012-01, Vol.30 (3), p.235-254

2012

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Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches

Journal of molecular modeling, 2013-02, Vol.19 (2), p.715-726

2013

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Identification of Important Chemical Features of 11[beta]-Hydroxysteroid Dehydrogenase Type1 Inhibitors: Application of Ligand Based Virtual Screening and Density Functional Theory

International journal of molecular sciences, 2012-04, Vol.13 (4), p.5138

2012

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Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors

Bulletin of the Korean Chemical Society, 2012, Vol.33 (5), p.1707-1714

2012

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Molecular Dynamics Simulation Study for Ionic Strength Dependence of RNA-host factor Interaction in Staphylococcus aureus Hfq

Bulletin of the Korean Chemical Society, 2010, Vol.31 (6), p.1519-1526

2010

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Pharmacophore Design for Anti-inflammatory Agent Targeting Interleukin-2 Inducible Tyrosine Kinase (Itk)

Bulletin of the Korean Chemical Society, 2010, Vol.31 (11), p.3333-3340

2010

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Synthesis, characterization, quantum mechanical calculations and biomedical docking studies on curcumin analogs: 2, 6-(Difurfurylidene) cyclohexanone and 2, 6 – Bis (2,6-Dichloro Benzylidene) Cyclohexanone

Atom Based 3D-QSAR, Molecular Docking and Density Functional Theory Approaches to Identify Novel JNK-1 Inhibitor

Identification of important chemical features of 11β-hydroxysteroid dehydrogenase type1 inhibitors: application of ligand based virtual screening and density functional theory

Insight Mechanism of the Selective Lanosterol Synthase Inhibitor: Molecular Modeling, Docking and Density Functional Theory Approaches

Pharmacophore design, virtual screening, molecular docking and optimization approaches to discover potent thrombin inhibitors

3D-QSAR modeling, molecular docking and quantum mechanical approaches to identify pleckstrin homology domain of new AKT1 inhibitors

Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors

Molecular Dynamics Simulation Study for Ionic Strength Dependence of RNA-host factor Interaction in Staphylococcus aureus Hfq

Pharmacophore Design for Anti-inflammatory Agent Targeting Interleukin-2 Inducible Tyrosine Kinase (Itk)

Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies

Combined ligand based pharmacophore modeling, virtual screening methods to identify critical chemical features of novel potential inhibitors for phosphodiesterase-5

Combined chemical feature-based assessment and Bayesian model studies to identify potential inhibitors for Factor Xa

Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding

Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches

Identification of Important Chemical Features of 11[beta]-Hydroxysteroid Dehydrogenase Type1 Inhibitors: Application of Ligand Based Virtual Screening and Density Functional Theory

Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors

Molecular Dynamics Simulation Study for Ionic Strength Dependence of RNA-host factor Interaction in Staphylococcus aureus Hfq

Pharmacophore Design for Anti-inflammatory Agent Targeting Interleukin-2 Inducible Tyrosine Kinase (Itk)

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