The present study labeled the binding interaction of potential drug contestants and validated the drug candidates utilizing computational methods that lead a way for artificial and in vivo studies. As the novel SARS-CoV-2 (severe acute respiring syndrome coronavirus-2) is the bacterium responsible for coronavirus affliction-19, it is spreading (COVID-19). Since its finding, it has infected in addition to 0.65 billion people worldwide, and 6.67 heap fatalities are expected apiece middle of December 2022. SARS–CoV-2 enters the host cell by binding to energetic surface glycoprotein (S protein) with human ACE2 (angiotensin-converting enzyme2). Since the microscopic interaction of the pierce protein (which holds the S1 and S2 sub-domains) accompanying the host cells is respected as a crucial become involved the entry of the virus and the happening of the disease, pierce protein is a promising healing target for antiviral medications. Currently, skilled are no efficient antiviral drugs for fear that COVID-19 infection. In this study, we have resolved global 8,719 spike protein sequences from victims infected accompanying SAR-CoV-2. These SAR-CoV-2 genome sequences were downloaded from the GISAID database. We have identified the pierce protein sequence utilizing an open reading frame (ORF) finish. All spike protein amino acid sequences are subjected to diversified sequence adjustment (MSA) with the Wuhan strain pierce protein sequence serving as the query series. It shows all SAR-CoV strain spike proteins are 99.8% alike. In the mutational analysis, we erect 639 mutations in the spike protein sequence of SARS-CoV-2 and labeled/highlighted 20 low mutations L5F, T22I, T29I, H49Y, L54F, V90F, S98F, S221L, S254F, V367F, A520S, T572I, D614G, H655Y, P809S, A879S, D936Y, A1020S, A1078S, and H1101Y. Further, we have analyzed the clear structure of the 2019-nCoV chimeric receptor-binding complex accompanying ACE2 (PDB ID: 6VW1) as a major aim protein. The spike receptor binding protein (RBD) was secondhand as the target region for our studies accompanying FDA-approved drugs for repurposing, and labeled a few anti-SARS-CoV2 potential drugs (Silmitasertib, AC-55541, Merimepodib, XL413, AZ3451) established their docking score and binding fad calculations anticipated to strongly bind to motifs of ACE2 receptor and grant permission show impart aid in COVID-19 patients. All these compounds have shown excellent binding capacity to SARS-CoV-2 RBD protein. These compounds concede possibility be effective to control or stop the zealous entry and further contamination, as well our study paves a way for further in vivo studies also clinical tests.
Author(s) Details:
Swetha Pulakuntla,
Department of Biochemistry, REVA University,
Bangalore -560064, Karnataka, India.
L.
Lavanya,
Department
of Biochemistry, REVA University, Bangalore -560064, Karnataka, India.
Gouthami Kuruvalli,
Department of Biochemistry, REVA University, Bangalore -560064, Karnataka,
India.
N. Chetan Kumar,
Department of Biotechnology, REVA University, Bangalore -560064, Karnataka,
India.
Pannuru
Padmavathi,
DR Biosciences, Research & Development Unit,
Bettahalasur, Bangalore -562157, India.
N.
M. Guru Prasad,
Department
of Biotechnology, REVA University, Bangalore -560064, Karnataka, India.
Vaddi Damodara Reddy,
Department of Biotechnology, REVA University, Bangalore -560064, Karnataka,
India.
Please see the link here: https://stm.bookpi.org/RAMB-V3/article/view/9822
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