Virtual screening of natural products inspired in-house library to discover potential lead molecules against the SARS-CoV-2 main protease.

Researchers have identified four potential inhibitors of the SARS-CoV-2 Main protease, an important protein for viral replication. The ligands were evaluated based on docking scores, predicted binding energies, and in silico ADME analysis. One of the top ligands is a natural product from Andrographis nallamalayana, which exhibited a high binding energy close to clinical candidates Boceprevir and GC376. The lead molecules also showed stable interactions with the viral protease during replicated MD simulations. These findings provide a promising opportunity for developing drug candidates to combat COVID-19.

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