Events The 2nd International Electronic Conference on Biomedicines

Event submissions

Published

10.3390/ECB2023-14368

This submission belongs to the session S8. Frontiers of biomedicine in SARS-CoV-2 of the event The 2nd International Electronic Conference on Biomedicines

Published date

23 Apr, 2023

Academic Editor

Sílvia A. Sousa

Citation

Edgar Clyde Lopez, De novo Drug Design of Potential Inhibitors of SARS-CoV-2 Papain-like Protease, in Proceedings of The 2nd International Electronic Conference on Biomedicines, 1 March–31 March 2023, MDPI: Basel, Switzerland, doi: 10.3390/ECB2023-14368

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De novo Drug Design of Potential Inhibitors of SARS-CoV-2 Papain-like Protease

Edgar Clyde Lopez ^1,2

1. Nanotechnology Research Laboratory, Department of Chemical Engineering, University of the Philippines Diliman, Quezon City, Philippines, Philippines

2. Department of Chemical Engineering, University of Santo Tomas, España Blvd., Sampaloc, Manila, Philip-pines

Abstract

Here, potential inhibitors of the SARS-CoV-2 papain-like protease (PL^pro) are reported. A drug molecule (PL^pro-50) designed de novo interacts with PL^pro via hydrogen bonding, forming a salt bridge and π-π stacking, making it a promising drug against the protease. ADMET studies showed that PL^pro-50 shows minimal side effects. Molecular dynamics analysis revealed the stability of the receptor-ligand complex of PL^pro-50 and PL^pro. Further studies should be done to determine whether the determined drug candidates are efficacious in treating COVID-19 infections. The discovery of inhibitors of SARS-CoV-2 could complement current vaccination programs in preventing excess deaths

Keywords

SARS-CoV-2

COVID-19

de novo drug design

molecular dynamics

Manuscript

De novo Drug Design of Potential Inhibitors of SARS-CoV-2 Papain-like Protease.pdf

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