Developing New Dual-Action Antiviral/Anti-Inflammatory Small Molecules for COVID-19 Treatment Using In Silico and In Vitro Approaches
November 2024
Studysummary This study explored new molecular structures as potential COVID-19 treatments, identifying a compound called Hit15 that inhibited viral infection in lab settings and reduced inflammation markers in human neutrophils, suggesting further development is warranted.
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This study explores the development of new dual-action antiviral and anti-inflammatory small molecules for COVID-19 treatment using in silico and in vitro approaches. The research focused on cepharanthine (CEP) and identified promising compounds through docking into the SARS-CoV-2 spike glycoprotein complex. The hit molecules demonstrated potential inhibition of key viral replication proteases (Mpro and PLpro) and the inflammatory mediator Janus kinase (Jak3). In vitro experiments revealed that the compound Hit15 inhibited virus infection by 43.0% at 10 μM and effectively suppressed superoxide anion generation and elastase release in human neutrophils, with IC50 values of 1.43 and 1.28 μM, respectively. Hit15 shows potential as a therapeutic agent against COVID-19.
