tetano
Editor, Senior Moderator
Inform Med Unlocked. 2020 May 11:100345. doi: 10.1016/j.imu.2020.100345. [Epub ahead of print]
Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study.
Peele KA[SUP]1[/SUP], Chandrasai P[SUP]2[/SUP], Srihansa T[SUP]1[/SUP], Krupanidhi S[SUP]1[/SUP], Sai AV[SUP]1[/SUP], Babu DJ[SUP]1[/SUP], Indira M[SUP]1[/SUP], Reddy AR[SUP]1[/SUP], Venkateswarulu TC[SUP]1[/SUP].
Author information
Abstract
The aim of this study was to develop an appropriate anti-viral drug against the SARS-CoV-2 virus. An immediately qualifying strategy would be to use existing powerful drugs from various virus treatments. The strategy in virtual screening of antiviral databases for possible therapeutic effect would be to identify promising drug molecules, as there is currently no vaccine or treatment approved against COVID-19. Targeting the main protease (pdb id: 6LU7) is gaining importance in anti-CoV drug design. In this conceptual context, an attempt has been made to suggest an in silico computational relationship between US-FDA approved drugs, plant-derived natural drugs, and Coronavirus main protease (6LU7) protein. The evaluation of results was made based on Glide (Schr?dinger) dock score. Out of 62 screened compounds, the best docking scores with the targets were found for compounds: lopinavir, amodiaquine, and theaflavin digallate (TFDG). Molecular dynamic (MD) simulation study was also performed for 20 ns to confirm the stability behaviour of the main protease and inhibitor complexes. The MD simulation study validated the stability of three compounds in the protein binding pocket as potent binders.
? 2020 Published by Elsevier Ltd.
KEYWORDS:
Anti-malarial drugs; Antiviral compounds; Coronavirus; Simulations
PMID:32395606PMCID:PMC7211761DOI:10.1016/j.imu.2020.100345
Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study.
Peele KA[SUP]1[/SUP], Chandrasai P[SUP]2[/SUP], Srihansa T[SUP]1[/SUP], Krupanidhi S[SUP]1[/SUP], Sai AV[SUP]1[/SUP], Babu DJ[SUP]1[/SUP], Indira M[SUP]1[/SUP], Reddy AR[SUP]1[/SUP], Venkateswarulu TC[SUP]1[/SUP].
Author information
Abstract
The aim of this study was to develop an appropriate anti-viral drug against the SARS-CoV-2 virus. An immediately qualifying strategy would be to use existing powerful drugs from various virus treatments. The strategy in virtual screening of antiviral databases for possible therapeutic effect would be to identify promising drug molecules, as there is currently no vaccine or treatment approved against COVID-19. Targeting the main protease (pdb id: 6LU7) is gaining importance in anti-CoV drug design. In this conceptual context, an attempt has been made to suggest an in silico computational relationship between US-FDA approved drugs, plant-derived natural drugs, and Coronavirus main protease (6LU7) protein. The evaluation of results was made based on Glide (Schr?dinger) dock score. Out of 62 screened compounds, the best docking scores with the targets were found for compounds: lopinavir, amodiaquine, and theaflavin digallate (TFDG). Molecular dynamic (MD) simulation study was also performed for 20 ns to confirm the stability behaviour of the main protease and inhibitor complexes. The MD simulation study validated the stability of three compounds in the protein binding pocket as potent binders.
? 2020 Published by Elsevier Ltd.
KEYWORDS:
Anti-malarial drugs; Antiviral compounds; Coronavirus; Simulations
PMID:32395606PMCID:PMC7211761DOI:10.1016/j.imu.2020.100345