Structure-based drug designing and immunoinformatics approach for SARS-CoV-2.

Panda PK, Arul MN, Patel P, Verma SK, Luo W, Rubahn H, Mishra YK, Suar M, Ahuja R

Sci Adv 6 (28) eabb8097 [2020-07-00; online 2020-07-10]

The prevalence of respiratory illness caused by the novel SARS-CoV-2 virus associated with multiple organ failures is spreading rapidly because of its contagious human-to-human transmission and inadequate globalhealth care systems. Pharmaceutical repurposing, an effective drug development technique using existing drugs, could shorten development time and reduce costs compared to those of de novo drug discovery. We carried out virtual screening of antiviral compounds targeting the spike glycoprotein (S), main protease (M pro), and the SARS-CoV-2 receptor binding domain (RBD)-angiotensin-converting enzyme 2 (ACE2) complex of SARS-CoV-2. PC786, an antiviral polymerase inhibitor, showed enhanced binding affinity to all the targets. Furthermore, the postfusion conformation of the trimeric S protein RBD with ACE2 revealed conformational changes associated with PC786 drug binding. Exploiting immunoinformatics to identify T cell and B cell epitopes could guide future experimental studies with a higher probability of discovering appropriate vaccine candidates with fewer experiments and higher reliability.

Category: Biochemistry

Category: Imaging

Funder: VR

Type: Journal article

PubMed 32691011

DOI 10.1126/sciadv.abb8097

Crossref 10.1126/sciadv.abb8097

pii: abb8097
pmc: PMC7319274

Publications 9.5.0