Structure-based drug designing and immunoinformatics approach for SARS-CoV-2.
Sci Adv
; 6(28): eabb8097, 2020 07.
Article
in English
| MEDLINE | ID: covidwho-1388430
ABSTRACT
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 (Mpro), 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.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Pneumonia, Viral
/
Cysteine Endopeptidases
/
Drug Design
/
Viral Nonstructural Proteins
/
Coronavirus Infections
/
Peptidyl-Dipeptidase A
/
Pandemics
/
Spike Glycoprotein, Coronavirus
/
Betacoronavirus
Type of study:
Observational study
/
Prognostic study
Topics:
Traditional medicine
/
Vaccines
Language:
English
Journal:
Sci Adv
Year:
2020
Document Type:
Article
Affiliation country:
SCIADV.ABB8097
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