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

Virtual Screening ◽

In Silico ◽

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

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.132244 ◽

2021 ◽

pp. 132244

Author(s):

Khurshid Jalal ◽

Kanwal Khan ◽

Darakhshan Jabeen Haleem ◽

Reaz Uddin

Keyword(s):

Molecular Dynamics ◽

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

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 ◽

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 ◽

In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756366.2021.1885396 ◽

2021 ◽

Vol 36 (1) ◽

pp. 727-736

Author(s):

Mahmoud A. El Hassab ◽

Tamer M. Ibrahim ◽

Sara T. Al-Rashood ◽

Amal Alharbi ◽

Razan O. Eskandrani ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation ◽

In Silico Identification

In silico high-throughput virtual screening and molecular dynamics simulation study to identify inhibitor for AdeABC efflux pump of Acinetobacter baumannii

10.1080/07391102.2017.1317025 ◽

2017 ◽

Vol 36 (5) ◽

pp. 1182-1194 ◽

Cited By ~ 31

Author(s):

Privita Verma ◽

Monalisa Tiwari ◽

Vishvanath Tiwari

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Acinetobacter Baumannii ◽

High Throughput ◽

Simulation Study ◽

In Silico ◽

Efflux Pump ◽

Dynamics Simulation ◽

High Throughput Virtual Screening

Identification of novel insect β-N-acetylhexosaminidase OfHex1 inhibitors based on virtual screening, biological evaluation, and molecular dynamics simulation

10.1080/07391102.2020.1743758 ◽

2020 ◽

pp. 1-9

Author(s):

Lili Dong ◽

Shengqiang Shen ◽

Yefei Xu ◽

Leng Wang ◽

Qing Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Biological Evaluation ◽

Virtual screening, docking and molecular dynamics simulation of selected phytochemical compounds bound to receptor tyrosine kinases: A correlative anti angiogenic study

Bioinformation ◽

10.6026/97320630015613 ◽

2019 ◽

Vol 15 (9) ◽

pp. 613-620

Author(s):

Garima Saxena ◽

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Tyrosine Kinases ◽

Receptor Tyrosine Kinases ◽

Dynamics Simulation ◽

Phytochemical Compounds