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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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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Pharmacophore based virtual screening, molecular docking and molecular dynamic simulation studies for finding ROS1 kinase inhibitors as potential drug molecules

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1847195 ◽

2020 ◽

pp. 1-15

Author(s):

Ramar Vanajothi ◽

Hemamalini Vedagiri ◽

Mysoon M. Al-Ansari ◽

Latifah A. Al-Humaid ◽

Premkumar Kumpati

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Kinase Inhibitors ◽

Simulation Studies ◽

Potential Drug ◽

Drug Molecules

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Ligand-based pharmacophore modelling, in silico virtual screening, molecular docking and molecular dynamic simulation study to identify novel Francisella tularensis ParE inhibitors

Chemical Papers ◽

10.1007/s11696-020-01274-3 ◽

2020 ◽

Vol 74 (12) ◽

pp. 4567-4580

Author(s):

Vidyasrilekha Yele ◽

Mohammad Afzal Azam ◽

Srikanth Jupudi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Francisella Tularensis ◽

Simulation Study ◽

In Silico ◽

Pharmacophore Modelling ◽

Molecular Dynamic Simulation Study

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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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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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To Explore Compounds as Tuberculosis Inhibitors—A Combination of Pharmacophore Modelling, Virtual Screening and Molecular Docking Studies

Computational Advancement in Communication Circuits and Systems - Lecture Notes in Electrical Engineering ◽

10.1007/978-981-13-8687-9_33 ◽

2019 ◽

pp. 367-373

Author(s):

Indrani Sarkar ◽

Sanjay Goswami ◽

Paushali Majumder

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Docking Studies ◽

Molecular Docking Studies ◽

Pharmacophore Modelling

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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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Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation

Journal of Molecular Modeling ◽

10.1007/s00894-019-4238-6 ◽

2019 ◽

Vol 25 (12) ◽

Author(s):

Swayansiddha Tripathy ◽

Susanta Kumar Sahu ◽

Mohammed Afzal Azam ◽

Srikanth Jupudi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Lead Compounds ◽

Computer Aided ◽

Ftsz Inhibitors

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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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