Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs

Abstract

We propose a unique theoretical methodology because of the global high priority rating to search for the repurposed drugs that outfit clinical suitability to SARS-CoV-2. The approach is based on the exploration of structural analysis, computation of biothermodynamics, interactions and the prediction of entropy sign successively via molecular dynamics. We tested this methodology for Favipiravir/Dolutegravir drugs on the apo form of SARS-CoV-2 main protease. This theoretical exploration not only suggested the presence of strong interactions between (SARS-CoV-2 + Favipiravir/Dolutegravir) but also emphasized the clinical suitability of Favipiravir over Dolutegravir to treat SARS-CoV-2 main protease. The supremacy of Favipiravir over Doultegravir is well supported by the results of global clinical trials on SARS-CoV-2 infection. Thus, this work will pave the way for incremental advancement towards future design and development of more specific inhibitors to treat SARS-CoV-2 infection in humans.

Communicated by Ramaswamy H. Sarma

Keywords:

• Apo form of SARS-CoV-2 main protease
• Favipiravir
• Dolutegravir
• molecular dynamics
• GROMACS
• biothermodynamics
• entropy
• interactions

Acknowledgements

The authors are very thankful to the Government of Andhra Pradesh for paying much attention to 3T and free vaccination. The authors are highly thankful to Dr. G. Brahma Reddy of GBR Super specialty hospital, Narasaraopet-522601 for useful discussions over medical treatment of SARS-CoV-2 infection.

Disclosure statement

No potential conflict of interest was reported by the authors.

Ethical approval

This article does not contain any studies with human or animal participants performed by any of the authors.

Additional information

Funding

This study was not funded by any agency or Government.