In Silico and In Vitro Inhibition of SARS-CoV-2 PL<sup>pro</sup> with Gramicidin D

oleh: Sara Protić, Nevena Kaličanin, Milan Sencanski, Olivera Prodanović, Jelena Milicevic, Vladimir Perovic, Slobodan Paessler, Radivoje Prodanović, Sanja Glisic

Format: Article
Diterbitkan: MDPI AG 2023-01-01

Deskripsi

Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrent pandemic. Since developing a new treatment takes a significant amount of time, drug repurposing can be an effective option for achieving a rapid response. This study used a combined in silico virtual screening protocol for candidate SARS-CoV-2 PL<sup>pro</sup> inhibitors. The Drugbank database was searched first, using the Informational Spectrum Method for Small Molecules, followed by molecular docking. Gramicidin D was selected as a peptide drug, showing the best in silico interaction profile with PL<sup>pro</sup>. After the expression and purification of PL<sup>pro</sup>, gramicidin D was screened for protease inhibition in vitro and was found to be active against PL<sup>pro</sup>. The current study’s findings are significant because it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorable safety profile.