Drug and Vaccine Design against Novel Coronavirus (2019-nCoV) Spike Protein through Computational Approach

Abstract

The recent outbreak of the new virus in Wuhan city, China from the sea food market has led to the identification of a new strain called the corona virus and named as novel corona virus (2019-nCoV) belonging to Coronaviridae family. This has created major havoc and concern due to the mortality of 250 persons and affecting more than 10,000 people. This virus causes sudden fever, pneumonia and also kidney failure. In this study a computational approach is proposed for drug and vaccine design. The spike protein sequences were collected from a protein database and analysed with various bioinformatics tools to identify suitable natural inhibitors for the N-terminal receptor binding domain of spike protein. Also, it is attempted to identify suitable vaccine candidates by identifying B-Cell and T-cell epitopes. In the drug design, the tanshinone Iia and methyl Tanshinonate were identified as natural inhibitors based on the docking score. In the vaccine design, B-cell epitope VLLPLVSSQCVNLTTRTQLPPAYTN was found to have the highest antigenicity. FVFLVLLPL of MHC class-I allele and FVFLVLLPL of MHC class-II allele were identified as best peptides based on a number of alleles and antigencity scores. The present study identifies natural inhibitors and putative antigenic epitopes which may be useful as effective drug and vaccine candidates for the eradication of novel corona virus.

Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19)

“…In the vaccine design, B-cell epitope VLLPLVSSQCVNLTTRTQLPPAYTN was found to have the highest antigenicity. FVFLVLLPL of MHC class-I allele and FVFLVLLPL of MHC class-II allele were identified as best peptides based on several alleles and antigenicity scores [139]. Therefore, identifies natural inhibitors and putative antigenic epitopes might be useful as effective drug and vaccine candidates for the eradication of novel coronavirus.…”

Initial success in the identification and management of the coronavirus disease 2019 (COVID-19) indicates human-to-human transmission in Wuhan, China

“…According to his estimate, it takes eight months to a year for the SARS-CoV-2 vaccine to be rigorously tested before it is ready for public use [67]. It is also imperative to analyze the rate of SARS-CoV-2 genome evolution and to determine peptide vaccine targets [68]. There are eight CD4 T-cell epitopes with high binding affinity within S, E, M, and N proteins that are generally restricted by the human leukocyte antigen (HLA)-DR alleles found in Asian and Asian-pacific populations [69].…”

Designing an efficient multi-epitope vaccine displaying interactions with diverse HLA molecules for an efficient humoral and cellular immune response to prevent COVID-19 infection

“…Recently, few studies have been reported on epitope identification for SARS-CoV-2 vaccine construct using immunoinformatics approach [29][30][31][32]. However, these in silico analysis are majorly on spike protein and most importantly, regardless of the importance of RBD region of spike protein in the pathogenesis of SARS-CoV-2 virus, none have focused on identification of conserved epitopes spanning the antigenic RBD region.…”