Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway

Abstract

The emergence of pandemic situations originated from severe acute respiratory syndrome (SARS)-CoV-2 and its new variants created worldwide medical emergencies.Due to the non-availability of efficient drugs and vaccines at these emergency hours, repurposing existing drugs can effectively treat patients critically infected by SARS-CoV-2. Finding a suitable repurposing drug with inhibitory efficacy to a host-protein is challenging. A detailed mechanistic understanding of the kinetics, (dis)association pathways, key protein residues facilitating the entry-exit of the drugs with targets are fundamental in selecting these repurposed drugs. Keeping this target as the goal

Probing the Molecular Interactions of A22 with Prokaryotic Actin MreB and Eukaryotic Actin: A Computational and Experimental Study

“…With the parallelization of programming codes and advancements in high-performance computing, we can now perform all-atom level molecular simulations for even macromolecular systems, including explicit water molecules. Using classical all-atom molecular dynamics simulations and integrated biased sampling techniques, various studies have reported a deeper understanding of thermodynamics, kinetics, and dissociation pathways for biological molecules [27][28][29][30] , as well as interactions between ligands and proteins, and between nanomaterials and biomolecules 31,32 .…”