Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase

S.V.G. Reddy; K. Thammi Reddy; V. Valli Kumari; Syed Hussain Basha

doi:10.1080/07391102.2015.1004834

Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2015.1004834 ◽

2015 ◽

Vol 33 (12) ◽

pp. 2695-2709 ◽

Cited By ~ 24

Author(s):

S.V.G. Reddy ◽

K. Thammi Reddy ◽

V. Valli Kumari ◽

Syed Hussain Basha

Keyword(s):

Molecular Docking ◽

Dynamic Simulation ◽

Withaferin A ◽

Simulation Studies ◽

Indoleamine 2,3 Dioxygenase

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Molecular Docking and Dynamic Simulation Studies of Terpenoids of I. wightii (Bentham) H. Hara against Acetylcholinesterase and Histone Deacetylase3 Receptors

Current Computer - Aided Drug Design ◽

10.2174/1573409914666180321111925 ◽

2018 ◽

Vol 14 (3) ◽

pp. 234-245 ◽

Cited By ~ 2

Author(s):

Madhusudhanan Gogul Ramnath ◽

Ramaraj Thirugnanasampandan ◽

Nagarajan NagaSundaram ◽

Gunasekaran Bhuvaneswari

Keyword(s):

Molecular Docking ◽

Dynamic Simulation ◽

Simulation Studies

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Pharmacophore Mapping of Ligand Based Virtual Screening, Molecular Docking and Molecular Dynamic Simulation Studies for Finding Potent NS2B/NS3 Protease Inhibitors as Potential Anti-dengue Drug Compounds

Current Bioinformatics ◽

10.2174/1574893613666180118105659 ◽

2018 ◽

Vol 13 (6) ◽

pp. 606-616 ◽

Cited By ~ 8

Author(s):

A. Jainul Fathima ◽

G. Murugaboopathi ◽

P. Selvam

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Protease Inhibitors ◽

Dynamic Simulation ◽

Simulation Studies ◽

Pharmacophore Mapping ◽

Ns3 Protease Inhibitors ◽

Drug Compounds ◽

Ns3 Protease

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Identification of novel small molecule inhibitors for endoplasmic reticulum oxidoreductase 1α (ERO1α) enzyme: structure-based molecular docking and molecular dynamic simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1984308 ◽

2021 ◽

pp. 1-15

Author(s):

Hussam Albassam ◽

Chetan H. Mehta ◽

Usha Y. Nayak

Keyword(s):

Endoplasmic Reticulum ◽

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Small Molecule ◽

Small Molecule Inhibitors ◽

Enzyme Structure ◽

Simulation Studies

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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2020.10.139 ◽

2020 ◽

Vol 165 ◽

pp. 2326-2337

Author(s):

Shohreh Vanaei ◽

Mohammad Salemizadeh Parizi ◽

Saeed Abdolhosseini ◽

Iman Katouzian

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Β Lactoglobulin

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Synthesis, molecular docking and molecular dynamic simulation studies of 2-chloro-5-[(4-chlorophenyl)sulfamoyl]-N-(alkyl/aryl)-4-nitrobenzamide derivatives as antidiabetic agents

BMC Chemistry ◽

10.1186/s13065-020-00703-4 ◽

2020 ◽

Vol 14 (1) ◽

Author(s):

Samridhi Thakral ◽

Rakesh Narang ◽

Manoj Kumar ◽

Vikramjeet Singh

Keyword(s):

Molecular Docking ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Studies ◽

Alkyl Aryl ◽

Antidiabetic Agents

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Strategic analyses to identify key structural features of antiviral/antimalarial compounds for their binding interactions with 3CLpro, PLpro and RdRp of SARS-CoV-2: in silico molecular docking and dynamic simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1965912 ◽

2021 ◽

pp. 1-18

Author(s):

Ashish M. Dhote ◽

Vikas R. Patil ◽

Deepak K. Lokwani ◽

Nikhil D. Amnerkar ◽

Vinod G. Ugale ◽

...

Keyword(s):

Molecular Docking ◽

Dynamic Simulation ◽

In Silico ◽

Structural Features ◽

Simulation Studies ◽

Binding Interactions ◽

In Silico Molecular Docking ◽

Antimalarial Compounds

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Chemical composition/pharmacophore modelling- based, virtual screening, molecular docking and dynamic simulation studies for the discovery of novel superoxide dismutase (SODs) of bioactive molecules from aerial parts of Inula Montana as antioxydant’s agents

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1971563 ◽

2021 ◽

pp. 1-22

Author(s):

Radja Achiri ◽

Mesli Fouzia ◽

Fatima Zohra Benomari ◽

Nassim Djabou ◽

Tabti Boufeldja ◽

...

Keyword(s):

Superoxide Dismutase ◽

Molecular Docking ◽

Chemical Composition ◽

Virtual Screening ◽

Dynamic Simulation ◽

Bioactive Molecules ◽

Simulation Studies ◽

Pharmacophore Modelling ◽

Aerial Parts

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Fluorescence spectroscopy, molecular docking and molecular dynamic simulation studies of HSA-Aflatoxin B1 and G1 interactions

Journal of Luminescence ◽

10.1016/j.jlumin.2018.05.066 ◽

2018 ◽

Vol 202 ◽

pp. 345-353 ◽

Cited By ~ 21

Author(s):

Mohammad Bagheri ◽

Mohammad Hossein Fatemi

Keyword(s):

Molecular Docking ◽

Fluorescence Spectroscopy ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Aflatoxin B1 ◽

Simulation Studies

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Molecular docking and dynamic simulation studies for antiretroviral activity of phytochemicals isolated from <em>Croton dichogamus</em>

10.3390/ecmc2021-11387 ◽

2021 ◽

Author(s):

Ermias Mergia Terefe ◽

Faith Okalebo ◽

Solomon Deresse ◽

Joseph Muriuki

Keyword(s):

Molecular Docking ◽

Dynamic Simulation ◽

Simulation Studies ◽

Antiretroviral Activity

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Exploration of molecular docking and dynamic simulation studies to identify the potential of CID 50906864 as a potential anti-angiogenic molecule

Biotechnology and Biological Sciences ◽

10.1201/9781003001614-31 ◽

2019 ◽

pp. 185-188

Author(s):

Faizan Ahmad ◽

P.T.V. Lakshmi

Keyword(s):

Molecular Docking ◽

Dynamic Simulation ◽

Simulation Studies

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