Rational approach to identify newer caspase-1 inhibitors using pharmacophore based virtual screening, docking and molecular dynamic simulation studies

2018 ◽  
Vol 81 ◽  
pp. 106-115 ◽  
Author(s):  
Shivani Patel ◽  
Palmi Modi ◽  
Mahesh Chhabria
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Rational Approach ◽  
Simulation Studies ◽  
Caspase 1

scholarly journals Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Md Fulbabu Sk ◽  
Nisha Amarnath Jonniya ◽  
Sayan Poddar ◽  
Parimal Kar
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Docking Study ◽  
Simulation Studies ◽  
Main Protease

We have performed vitual screening of 1000 ligands and identified 9 compounds that can potentially inhibit SARS-CoV-2 3CLpro. This docking study is further complemented by the MD/MMGBSA study.<br>

scholarly journals Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Md Fulbabu Sk ◽  
Nisha Amarnath Jonniya ◽  
Sayan Poddar ◽  
Parimal Kar
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Docking Study ◽  
Simulation Studies ◽  
Main Protease

We have performed vitual screening of 1000 ligands and identified 9 compounds that can potentially inhibit SARS-CoV-2 3CLpro. This docking study is further complemented by the MD/MMGBSA study.<br>

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