Design and Identification of Inhibitors for the Spike-ACE2 Target of SARS-CoV-2.

ABSTRACT: When an epidemic started in the Chinese city of Wuhan in December 2019, coronavirus was identified as the cause. Infection by the virus occurs through the interaction of viral S protein with the hosts' angiotensin-converting enzyme 2. By leveraging resources such as the DrugBank database and bioinformatics techniques, ligands with potential activity against the SARS-CoV-2 spike protein were designed and identified in this investigation. The FTMap server and the Molegro software were used to determine the active site of the Spike-ACE2 protein's crystal structure. Virtual screening was performed using a pharmacophore model obtained from antiparasitic drugs, obtaining 2000 molecules from molport^®. The ADME/Tox profiles were used to identify the most promising compounds with desirab

SUBMITTER: Bastos RS 

PROVIDER: S-EPMC10218936 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature