Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches.

ABSTRACT: The papain-like protease (PL^pro) is vital for the replication of coronaviruses (CoVs), as well as for escaping innate-immune responses of the host. Hence, it has emerged as an attractive antiviral drug-target. In this study, computational approaches were employed, mainly the structure-based virtual screening coupled with all-atom molecular dynamics (MD) simulations to computationally identify specific inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) PL^pro, which can be further developed as potential pan-PL^pro based broad-spectrum antiviral drugs. The sequence, structure, and functional conserveness of most deadly human CoVs PL^pro were explored, and it was revealed that functionally important catalytic triad residues are

SUBMITTER: Alamri MA 

PROVIDER: S-EPMC7453225 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature