Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2

Homology modeling, molecular dynamics, and molecular docking studies of Trichomonas vaginalis carbamate kinase

Medicinal Chemistry Research ◽

10.1007/s00044-011-9719-9 ◽

2011 ◽

Vol 21 (8) ◽

pp. 2105-2116 ◽

Cited By ~ 6

Author(s):

Palani Kirubakaran ◽

Karthikeyan Muthusamy ◽

Kh. Dhanachandra Singh ◽

Selvaraman Nagamani

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Trichomonas Vaginalis ◽

Docking Studies ◽

Carbamate Kinase

New 1(2H)-phthalazinone derivatives as potent nonpeptidic HIV-1 protease inhibitors: molecular docking studies, molecular dynamics simulation, oral bioavailability and ADME prediction

Molecular Simulation ◽

10.1080/08927022.2015.1067808 ◽

2015 ◽

Vol 42 (8) ◽

pp. 628-641 ◽

Cited By ~ 2

Author(s):

Dariusz Sroczyński ◽

Zbigniew Malinowski ◽

Aleksandra K. Szcześniak ◽

Wanda Pakulska

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Protease Inhibitors ◽

Oral Bioavailability ◽

Docking Studies ◽

Dynamics Simulation ◽

Adme Prediction ◽

Hiv 1

3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors

Molecular Diversity ◽

10.1007/s11030-017-9752-9 ◽

2017 ◽

Vol 21 (3) ◽

pp. 741-759 ◽

Cited By ~ 7

Author(s):

Udit Chaube ◽

Hardik Bhatt

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Mtor Inhibitors ◽

3D Qsar ◽

Docking Studies ◽

Molecular dynamics simulation and molecular docking studies of 1,4-Dihydropyridines as P-glycoprotein’s allosteric inhibitors

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1268976 ◽

2017 ◽

Vol 36 (1) ◽

pp. 112-125 ◽

Cited By ~ 15

Author(s):

Omolbanin Shahraki ◽

Farshid Zargari ◽

Najmeh Edraki ◽

Mehdi Khoshneviszadeh ◽

Omidreza Firuzi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Docking Studies ◽

Dynamics Simulation ◽

Allosteric Inhibitors ◽

Molecular Docking Studies

3D-QSAR, molecular dynamics simulations and molecular docking studies of benzoxazepine moiety as mTOR inhibitor for the treatment of lung cancer

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2015.12.075 ◽

2016 ◽

Vol 26 (3) ◽

pp. 864-874 ◽

Cited By ~ 16

Author(s):

Udit Chaube ◽

Dhara Chhatbar ◽

Hardik Bhatt

Keyword(s):

Lung Cancer ◽

Molecular Dynamics ◽

Molecular Docking ◽

Mtor Inhibitor ◽

3D Qsar ◽

Docking Studies ◽

Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.07.065 ◽

2017 ◽

Vol 1148 ◽

pp. 282-292 ◽

Cited By ~ 6

Author(s):

A. Sarau Devi ◽

V.V. Aswathy ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Stevan Armaković ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Spectral Analysis ◽

Molecular Docking ◽

Single Crystal ◽

Structure Analysis ◽

Docking Studies ◽

Crystal Structure Analysis ◽

Single Crystal Structure Analysis

Dynamic conformational ensembles regulate casein kinase-1 isoforms: Insights from molecular dynamics and molecular docking studies

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2015.11.005 ◽

2016 ◽

Vol 61 ◽

pp. 39-46

Author(s):

Surya Pratap Singh ◽

Dwijendra K. Gupta

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Docking Studies ◽

Casein Kinase ◽

Casein Kinase 1 ◽

Conformational Ensembles

The Interaction of Ile-Phe Dipeptide with Phosphatidylinositide 3-Kinase (PI3K): Molecular Dynamics and Molecular Docking Studies

Natural and Engineering Sciences ◽

10.28978/nesciences.691673 ◽

2020 ◽

Vol 5 (1) ◽

pp. 18-29

Author(s):

Bilge BİCAK ◽

Yagmur KOKCU ◽

Serda KECEL-GUNDUZ ◽

Aysen E. OZEL ◽

Sevim AKYUZ

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Docking Studies ◽

Molecular Docking Studies

Germacrone derivatives: synthesis, biological activity, molecular docking studies and molecular dynamics simulations

Oncotarget ◽

10.18632/oncotarget.14832 ◽

2017 ◽

Vol 8 (9) ◽

pp. 15149-15158 ◽

Cited By ~ 5

Author(s):

Jie Wu ◽

Yu Feng ◽

Chao Han ◽

Wu Huang ◽

Zhibin Shen ◽

...

Keyword(s):

Molecular Dynamics ◽

Biological Activity ◽

Molecular Docking ◽

Docking Studies ◽

Effects of mussel‐inspired co‐deposition of 2‐hydroxymethyl methacrylate and poly (2‐methoxyethyl acrylate) on the hydrophilicity and binding tendency of common hemodialysis membranes: Molecular dynamics simulations and molecular docking studies

Journal of Computational Chemistry ◽

10.1002/jcc.26773 ◽

2021 ◽

Author(s):

Arash Mollahosseini ◽

Shaghayegh Saadati ◽

Amira Abdelrasoul

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Docking Studies ◽