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

Edgar Clyde Lopez

doi:10.3390/ECB2023-14368

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De novo Drug Design of Potential Inhibitors of the Receptor Binding Domain of SARS-CoV-2 Variants

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

Edgar Clyde Lopez

¹ Nanotechnology Research Laboratory, Department of Chemical Engineering, University of the Philippines Diliman, Quezon City, Philippines
² Department of Chemical Engineering, University of Santo Tomas, España Blvd., Sampaloc, Manila, Philip-pines

Academic Editor: Sílvia A. Sousa

Published: 23 April 2023 by MDPI in The 2nd International Electronic Conference on Biomedicines session Frontiers of biomedicine in SARS-CoV-2

https://doi.org/10.3390/ECB2023-14368

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

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Edgar Clyde Lopez