Rajendran, V and Kandasamy, S and Gupta, A and Asaithambi, K and Runthala, A and Selvaraj, J and Channappa, SK (2023) In Silico Identification of Potential Antivirals Against SARS-CoV-2 Main Protease and RBD of Spike Protein: A Drug Repurposing Approach. [Book Chapter]
Full text not available from this repository.Abstract
SARS-CoV-2 is the etiological agent liable for the viral pneumonia outbreak since later 2019 that originated in Wuhan. It has been declared as a pandemic by the World Health Organization. The virus is mainly spread from person to person mostly through airborne, fomite, contact, and droplet from the infected persons. Although there are latest vaccines available against the virus, it challenges the community with various mutants such as alpha variant (UK), beta variant (South Africa), gamma variant (Brazil), delta variant (India), eta variant (UK and Nigeria), iota variant (USA), kappa variant (India), and lambda variant (Peru). The WHO declares these as variants of concern, and only a few vaccines were reported to be effective against them. The SARS-CoV-2 enters the host cell by binding the viral surface spike glycoprotein (S-protein) to angiotensin-converting enzyme 2 (ACE2), and Mpro is a key enzyme that plays a crucial role in facilitating viral replication and transcription. Considering the significance of these two proteins in the viral infection, these were chosen as the potential drug target against SARS-CoV-2 infection. This chapter emphasizes the need for an additional antiviral drug, and here, through the PubChem database, we have analyzed 15 potential antiviral drugs along with natural antiviral agent quercetin. The best hit is screened through the induced-fit docking against these two key proteins, and its credibility is further tested through molecular dynamics simulations. Our results suggest that the antiviral drugs indinavir and famciclovir could be the potential drugs against COVID-19 infection. © The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2023, corrected publication 2024.
| Item Type: | Book Chapter |
|---|---|
| Publication: | Drugs and a Methodological Compendium: From bench to bedside |
| Publisher: | Springer Nature |
| Additional Information: | The copyright for this article belongs to Springer Nature |
| Department/Centre: | Division of Biological Sciences > Molecular Biophysics Unit |
| Date Deposited: | 11 Oct 2024 16:57 |
| Last Modified: | 11 Oct 2024 16:57 |
| URI: | http://eprints.iisc.ac.in/id/eprint/86579 |
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