Identification of Novel Small Molecule Inhibitors Against nsP2 Protease of CHIKV through a Molecular Modeling Approach

Chikungunya is a tropical viral disease spread by the female Aedes mosquitoes infected with the Chikungunya virus (CHIKV). Non-structural protein 2 (nsP2) plays a crucial role in the viral life cycle by its proteolytic activity and hence it is one of the most important drug targets. There is currently no permanent treatment available to tackle the infection. In this molecular modeling-based study, a combination of de novo ligand design, molecular docking, and ADMET-based screening is employed to identify novel inhibitor molecules targeting the active site of nsP2 protease of the CHIKV. A set of molecules have been shortlisted as potential inhibitors based on their binding affinity and drug-likeness score. Further experimental validation is required to verify the potency of the proposed leads against CHIKV nsP2 protease activity to combat the infection.