In Silico Screening of Drugs That Target Different Forms of E Protein for Potential Treatment of COVID-19.

ABSTRACT: Recently the E protein of SARS-CoV-2 has become a very important target in the potential treatment of COVID-19 since it is known to regulate different stages of the viral cycle. There is biochemical evidence that E protein exists in two forms, as monomer and homopentamer. An in silico screening analysis was carried out employing 5852 ligands (from Zinc databases), and performing an ADMET analysis, remaining a set of 2155 compounds. Furthermore, docking analysis was performed on specific sites and different forms of the E protein. From this study we could identify that the following ligands showed the highest binding affinity: nilotinib, dutasteride, irinotecan, saquinavir and alectinib. We carried out some molecular dynamics simulations and free energy MM-PBSA calculations of the protein-l

SUBMITTER: Ramirez Salinas GL 

PROVIDER: S-EPMC9958997 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature