Journal of Applied Bioinformatics & Computational BiologyISSN: 2329-9533

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Screening and Identification of Antiviral Drugs from Drug Bank Database Targeting SARSCov- 2 Non-Structural Proteins (NSP): A Virtual Screening and Molecular Docking Study

The ongoing pandemic of Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) is a positive-sense RNA (ss) virus. Mutational change is a typical episode resulting in their emerging regional variants not responding to the vaccine equally. Therefore, along with vaccines, antiviral drugs targeting non-structural proteins (nsp) can be a remedy to provide maximum protection. Moreover, in immune compromised individuals, antiviral drugs can be the only reliable choice to tackle these types of infections. Here, nonstructural proteins (nsp) named RNA dependent RNA polymerase (RdRp), Helicase (NSP13), and Papain-like Protease (NSP3) were selected as the target for drugs that can provide protection irrespective of mutational variants. Validated structures of these three essential proteins used to search anti-SARS-CoV-2 drugs (in silico). DrugBank database suggests eight drugs, including Remdesivir General, that can react against these three nonstructural proteins. Molecular docking with AutoDock vina tools identified two potential drug-like components such as Nalpha- [(benzyloxy) carbonyl]-N-[(1R)-4-hydroxy-1-methyl-2-oxobutyl]-Lphenylalaninamide (DB08732), and S- [5-(trifluoromethyl L)-4H- 1,2,4-triazol-3-YL] 5-(phenylethyl) furan-2-carbothiote (DB07743) showed significant binding energy against these proteins such as -54.39 KJ/mole and -52.3 KJ/mole, respectively. Also, the ADMET profile showed that DB08732 and DB07743 have no carcinogenicity. In addition, no ortholog of these three proteins was found in the human body, supporting their antiviral drug-like potential for treating SARS-CoV-2. Reflects that DB08732 and DB07743 might be promising candidates for therapeutic intervention to block SARSCoV- 2 replication to the host cell along with vaccines

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