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• W4282941595 endingPage "1313" @default.
• W4282941595 startingPage "1313" @default.
• W4282941595 abstract "<ns4:p><ns4:bold>Background:</ns4:bold> Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has fomented a climate of fear worldwide due to its rapidly spreading nature, and high mortality rate. The <ns4:bold><ns4:underline>World Health Organization</ns4:underline></ns4:bold> declared it <ns4:bold><ns4:underline>a</ns4:underline> </ns4:bold>global pandemic on <ns4:bold><ns4:underline>11 March 2020</ns4:underline></ns4:bold>. Many endeavors have been made to find appropriate medications to restrain the SARS-CoV-2 infection from spreading but there is no specific antiviral therapy to date. However, a computer-aided drug design approach can be an alternative to identify probable drug candidates within a short time. SARS-CoV-2 main protease is a proven drug target, and it plays a pivotal role in viral replication and transcription.</ns4:p><ns4:p> <ns4:bold>Methods:</ns4:bold> In this study, we identified a total of 114 essential oil compounds as a feasible anti-SARS-CoV-2 agent from several online reservoirs. These compounds were screened by incorporating <ns4:bold><ns4:underline>absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling</ns4:underline></ns4:bold>, molecular docking, and 50 ns of molecular dynamics simulation <ns4:bold><ns4:underline>to identify potential drug candidates</ns4:underline></ns4:bold>. The crystallized SARS-CoV-2 main protease structure was collected from the <ns4:underline><ns4:bold>Research Collaboratory for Structural Bioinformatics Protein Data Bank database (Protein Data Bank ID 6LU7)</ns4:bold></ns4:underline>.</ns4:p><ns4:p> <ns4:bold>Results:</ns4:bold> According to the results of the ADMET study, none of the compounds have any side effects that could reduce their druglikeness or pharmacokinetic properties. <ns4:bold><ns4:underline>Among</ns4:underline></ns4:bold> 114 compounds, we selected bisabololoxide B, eremanthin, and leptospermone <ns4:bold><ns4:underline>as top </ns4:underline></ns4:bold>drug candidates based on their higher binding affinity scores, and strong interaction with the Cys 145-His 41 catalytic dyad. Finally, the molecular dynamics simulation was implemented to evaluate the structural stability of the ligand-receptor complex. <ns4:underline><ns4:bold>Molecular dynamics simulation</ns4:bold></ns4:underline> disclosed that all the hits showed conformational stability compared to the positive control α-ketoamide.</ns4:p><ns4:p> <ns4:bold>Conclusions:</ns4:bold> Our study showed that the top three hits might work as potential anti-SARS-CoV-2 agents, which can pave the way for discovering new drugs, <ns4:underline><ns4:bold>but further <ns4:italic>in vivo</ns4:italic> trials will require for experimental validation.</ns4:bold></ns4:underline></ns4:p>" @default.
• W4282941595 created "2022-06-16" @default.
• W4282941595 creator A5003188146 @default.
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• W4282941595 creator A5075440580 @default.
• W4282941595 date "2022-06-15" @default.
• W4282941595 modified "2023-10-11" @default.
• W4282941595 title "A computational biology approach for the identification of potential SARS-CoV-2 main protease inhibitors from natural essential oil compounds." @default.
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