In Silico Study to Identify New Monoamine Oxidase Type A (MAO-A) Selective Inhibitors from Natural Source by Virtual Screening and Molecular Dynamics Simulation

Virtual Screening ◽

Monoamine Oxidase ◽

In Silico ◽

Type A ◽

Natural Source ◽

Dynamics Simulation ◽

Selective Inhibitors ◽

In Silico Study

Potential inhibitors for FKBP51: an in silico study using virtual screening, molecular docking and molecular dynamics simulation

10.1080/07391102.2021.1994877 ◽

2021 ◽

pp. 1-13

Author(s):

Sagar Barge ◽

Dhananjay Jade ◽

Selvaraj Ayyamperumal ◽

Prasenjit Manna ◽

Jagat Borah ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation ◽

In Silico Study ◽

Potential Inhibitors

Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

Methods in Molecular Biology - Computational Methods for Drug Repurposing ◽

10.1007/978-1-4939-8955-3_2 ◽

2018 ◽

pp. 23-43 ◽

Cited By ~ 4

Author(s):

Farzin Sohraby ◽

Milad Bagheri ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

In silico study of osmolytic effects of choline-O-sulfate on urea induced unfolding of Trp-cage mini-protein: An atomistic view from replica exchange molecular dynamics simulation

Archives of Biochemistry and Biophysics ◽

10.1016/j.abb.2020.108484 ◽

2020 ◽

Vol 695 ◽

pp. 108484

Author(s):

Srijita Paul ◽

Sandip Paul

Keyword(s):

Molecular Dynamics ◽

In Silico ◽

Dynamics Simulation ◽

Replica Exchange ◽

Replica Exchange Molecular Dynamics ◽

In Silico Study

Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation

10.1080/07391102.2020.1743760 ◽

2020 ◽

pp. 1-12 ◽

Cited By ~ 1

Author(s):

Guoyi Yan ◽

Dongxiao Li ◽

Xinxin Zhong ◽

Ge Liu ◽

Xueqin Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Virtual Screening ◽

Dynamics Simulation ◽

Selective Inhibitors

An Integrated In Silico Method to Discover Novel Rock1 Inhibitors: Multi- Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207319666151203001946 ◽

2016 ◽

Vol 19 (1) ◽

pp. 36-50 ◽

Cited By ~ 3

Author(s):

Haining Chen ◽

Sijia Li ◽

Yajiao Hu ◽

Guo Chen ◽

Qinglin Jiang ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

In Silico Study of Desmosdumotin as an Anticancer Agent: Homology Modeling, Docking and Molecular Dynamics Simulation Approach

Anti-Cancer Agents in Medicinal Chemistry ◽

10.2174/18715206113139990302 ◽

2013 ◽

Vol 13 (10) ◽

pp. 1636-1644 ◽

Cited By ~ 7

Author(s):

Changdev Gadhe ◽

Gugan Kothandan ◽

Seung Cho

Keyword(s):

Molecular Dynamics ◽

Homology Modeling ◽

In Silico ◽

Anticancer Agent ◽

Dynamics Simulation ◽

Simulation Approach ◽

In Silico Study

Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors

10.1080/07391102.2020.1848636 ◽

2020 ◽

pp. 1-17 ◽

Cited By ~ 1

Author(s):

Ankit Uniyal ◽

Manoj Kumar Mahapatra ◽

Vinod Tiwari ◽

Rajat Sandhir ◽

Rajnish Kumar

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation ◽

Main Protease ◽

In Silico Admet ◽

Potential Inhibitors

In-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study

10.1080/07391102.2015.1110046 ◽

2016 ◽

Vol 34 (10) ◽

pp. 2171-2183 ◽

Cited By ~ 10

Author(s):

Himansu Kumar ◽

Utkarsh Raj ◽

Saurabh Gupta ◽

Pritish Kumar Varadwaj

Keyword(s):

Molecular Dynamics ◽

Chronic Myeloid Leukemia ◽

Virtual Screening ◽

Simulation Study ◽

In Silico ◽

Myeloid Leukemia ◽

Dynamics Simulation ◽

In Silico Identification

In silico targeting of non-structural 4B protein from dengue virus 4 with spiropyrazolopyridone: study of molecular dynamics simulation, ADMET and virtual screening

VirusDisease ◽

10.1007/s13337-018-0446-4 ◽

2018 ◽

Vol 29 (2) ◽

pp. 147-156 ◽

Cited By ~ 6

Author(s):

Waqar Hussain ◽

Iqra Qaddir ◽

Sajid Mahmood ◽

Nouman Rasool

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Dengue Virus ◽

In Silico ◽

Dynamics Simulation

Seq12, Seq12m, and Seq13m, peptide analogues of the spike glycoprotein shows antiviral properties against SARS-CoV-2: An in silico study through molecular docking, molecular dynamics simulation, and MM-PB/GBSA calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131113 ◽

2021 ◽

pp. 131113

Author(s):

Kunal Dutta ◽

Ammar D. Elmezayen ◽

Anas Al-Obaidi ◽

Wei Zhu ◽

Olga V. Morozova ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

In Silico ◽

Dynamics Simulation ◽

Spike Glycoprotein ◽

In Silico Study ◽

Peptide Analogues