In silico screening and evaluation of antiviral peptides as inhibitors against ORF9b protein of SARS-CoV-2.

ABSTRACT: The present study investigated antiviral peptides (AVPs) as inhibitors of SARS-CoV-2 Orf9b protein, a novel target for disrupting the Orf9b-TOM70 complex crucial for viral infection. In silico screening via molecular docking and MD simulations identified AVP1442 and AVP1896 with high binding affinities to Orf9b (- 846.3 kcal mol^-1 and - 820 kcal mol^-1, respectively), comparable to the Orf9b-TOM70 complex (- 810.99 kcal mol^-1). These AVPs interacted with key amino acid residues in Orf9b, including phosphorylation sites. In addition, AVPs also closely interacted with conserved regions in Orf9b. AVP1896 formed a hydrogen bond with Orf9b's threonine at position 84. AVP1442 interacted with Orf9b's leucine at position 15. Favorable Ramachandran plots and compactn

SUBMITTER: Sharma G 

PROVIDER: S-EPMC11303353 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature