Molecular insights of oxadiazole benzene sulfonamides as human carbonic anhydrase IX inhibitors: Combined molecular docking, molecular dynamics, and 3D QSAR studies

2013 ◽

Vol 10 (9) ◽

pp. 808-816

Author(s):

Kalyan Sethi ◽

Saurabh Verma

Keyword(s):

Carbonic Anhydrase ◽

3D Qsar ◽

Pharmacophore Modeling ◽

Carbonic Anhydrase Ix ◽

Qsar Studies ◽

Human Carbonic Anhydrase

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A selectivity study of benzenesulfonamide derivatives on human carbonic anhydrase II/IX by 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2019.03.005 ◽

2019 ◽

Vol 80 ◽

pp. 234-243 ◽

Cited By ~ 4

Author(s):

Yuxuan Wang ◽

Haiqiong Guo ◽

Guanghui Tang ◽

Qingxiu He ◽

Yuping Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Carbonic Anhydrase ◽

3D Qsar ◽

Dynamics Simulation ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase

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Identification of potent human carbonic anhydrase IX inhibitors: a combination of pharmacophore modeling, 3D-QSAR, virtual screening and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1860132 ◽

2020 ◽

pp. 1-16

Author(s):

Varun Chahal ◽

Sonam Nirwan ◽

Mallika Pathak ◽

Rita Kakkar

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Carbonic Anhydrase ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Pharmacophore Modeling ◽

Carbonic Anhydrase Ix ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations

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Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-018-3582-2 ◽

2018 ◽

Vol 24 (4) ◽

Cited By ~ 2

Author(s):

Lili Dong ◽

Ruirui Feng ◽

Jiawei Bi ◽

Shengqiang Shen ◽

Huizhe Lu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Interaction Mechanism ◽

3D Qsar ◽

Qsar Studies ◽

Dynamics Simulations ◽

Insight Into

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Novel 3-substituted coumarins as selective human carbonic anhydrase IX and XII inhibitors: Synthesis, biological and molecular dynamics analysis

European Journal of Medicinal Chemistry ◽

10.1016/j.ejmech.2020.112897 ◽

2021 ◽

Vol 209 ◽

pp. 112897 ◽

Cited By ~ 1

Author(s):

Mohamed A. Abdelrahman ◽

Hany S. Ibrahim ◽

Alessio Nocentini ◽

Wagdy M. Eldehna ◽

Alessandro Bonardi ◽

...

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Carbonic Anhydrase Ix ◽

Dynamics Analysis ◽

Human Carbonic Anhydrase ◽

Substituted Coumarins

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Molecular insights of benzodipyrazole as CDK2 inhibitors: combined molecular docking, molecular dynamics, and 3D QSAR studies

Journal of Receptors and Signal Transduction ◽

10.3109/10799893.2015.1018433 ◽

2015 ◽

Vol 35 (5) ◽

pp. 439-449 ◽

Cited By ~ 5

Author(s):

Varun Guttikonda ◽

Divya Raavi ◽

Sasi Kala Maadwar ◽

Deepak Reddy Gade

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

3D Qsar ◽

Qsar Studies

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Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21821 ◽

2007 ◽

Vol 71 (3) ◽

pp. 1275-1287 ◽

Cited By ~ 25

Author(s):

Vlastimil Král ◽

Pavel Mader ◽

Renata Collard ◽

Milan Fábry ◽

Magdaléna Hořejší ◽

...

Keyword(s):

Molecular Dynamics ◽

Carbonic Anhydrase ◽

Molecular Dynamics Simulations ◽

Carbonic Anhydrase Ix ◽

X Ray ◽

X Ray Crystallography ◽

Antibody Structure ◽

Human Carbonic Anhydrase ◽

Dynamics Simulations

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Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls

The Science of The Total Environment ◽

10.1016/j.scitotenv.2012.08.072 ◽

2012 ◽

Vol 441 ◽

pp. 230-238 ◽

Cited By ~ 41

Author(s):

Xiaolin Li ◽

Li Ye ◽

Xiaoxiang Wang ◽

Xinzhou Wang ◽

Hongling Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Polychlorinated Biphenyls ◽

Estrogenic Activity ◽

3D Qsar ◽

Dynamics Simulation ◽

Hydroxylated Polychlorinated Biphenyls ◽

Qsar Studies

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Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on the aryl hydrocarbon receptor agonistic activity of hydroxylated polychlorinated biphenyls

Environmental Toxicology and Pharmacology ◽

10.1016/j.etap.2013.06.004 ◽

2013 ◽

Vol 36 (2) ◽

pp. 626-635 ◽

Cited By ~ 12

Author(s):

Fu Cao ◽

Xiaolin Li ◽

Li Ye ◽

Yuwei Xie ◽

Xiaoxiang Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Polychlorinated Biphenyls ◽

Aryl Hydrocarbon Receptor ◽

3D Qsar ◽

Dynamics Simulation ◽

Qsar Studies ◽

Aryl Hydrocarbon ◽

Agonistic Activity

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3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756366.2016.1241781 ◽

2017 ◽

Vol 32 (1) ◽

pp. 688-700 ◽

Cited By ~ 5

Author(s):

Yeganeh Entezari Heravi ◽

Hassan Sereshti ◽

Ali Akbar Saboury ◽

Jahan Ghasemi ◽

Marzieh Amirmostofian ◽

...

Keyword(s):

Virtual Screening ◽

Carbonic Anhydrase ◽

3D Qsar ◽

Pharmacophore Modeling ◽

Carbonic Anhydrase Ii ◽

Qsar Studies ◽

Model Protein ◽

Human Carbonic Anhydrase

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Molecular insights of oxadiazole benzene sulfonamides as human carbonic anhydrase IX inhibitors: Combined molecular docking, molecular dynamics, and 3D QSAR studies

Pharmacophore Modeling and 3D QSAR Studies of Novel Human Carbonic Anhydrase IX Inhibitors

A selectivity study of benzenesulfonamide derivatives on human carbonic anhydrase II/IX by 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

Identification of potent human carbonic anhydrase IX inhibitors: a combination of pharmacophore modeling, 3D-QSAR, virtual screening and molecular dynamics simulations

Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations

Novel 3-substituted coumarins as selective human carbonic anhydrase IX and XII inhibitors: Synthesis, biological and molecular dynamics analysis

Molecular insights of benzodipyrazole as CDK2 inhibitors: combined molecular docking, molecular dynamics, and 3D QSAR studies

Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations

Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls

Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on the aryl hydrocarbon receptor agonistic activity of hydroxylated polychlorinated biphenyls

3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

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