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

Science Advances
Pritam Kumar PandaRajeev Ahuja

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.

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Citations

Oct 10, 2020·Nucleic Acids Research·Ting-Fu ChenHsueh-Fen Juan
Oct 18, 2020·Environmental Science and Pollution Research International·Mohamed Abd ElkodousMohamed M Abdel-Daim
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Dec 23, 2020·Meta Gene·Manisha RayVinaykumar Hallur
Dec 1, 2020·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Xiao-Huan LiuTao Wang

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Software Mentioned

ElliPro
NETCTL
PEP
MatchMaker
ClusPro2
PatchDock
ClusPro
NVT
FOLD
DiscoTope

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