Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors

2021 ◽  
Vol 9 (1) ◽  
Author(s):  
Iqrar Ahmad ◽  
Harsha Jadhav ◽  
Yashodeep Shinde ◽  
Vilas Jagtap ◽  
Rukaiyya Girase ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Simulation Studies ◽  
Mdr Tb

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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