In silico evaluation for the repurposing of antiviral drugs towards multiple targets of monkey pox viral disease
Abstract
Objective: Monkeypox is a growing public health problem. The disease is caused by the monkeypox virus. The latest epidemic has been linked to previously unknown mutations and variations. Tecovirimat is a poxvirus medication that has been licenced by the US Food and Drug Administration (FDA). Otherwise, there is little pharmacopoeia and scientific interest in
monkeypox. Computational screening and molecular interactions were used in this work to investigate the possible repurposing of numerous medications already authorised by the FDA or other regulatory bodies for alternative purposes. Major known proteins A48R, Nucleoside Analog & D13L, Capsid protein inhibitor, inhibition of these proteins results in suppressing viral replication. Methods: In current research, 70 antiviral drugs were chosen to examine their binding affinities with targeted proteins (A48R & D13L). Molecular docking was done with the tool PyRx, the practical tool. The progress was done computationally with data and structures retrieved from the databases DRUG BANK & PDB. The structure validation of proteins was done with the tools PDBsum generate and BIOVIA the discovery studio software. ADMET screening was done using ADMET filters to examine the pharmacological properties. Results: Since the ligands Fosdagrocorat, Hypericin, Lixivaptan, Maraviroc & Saquinavir
shown the least binding affinity towards the viral proteins. Conclusion: The ligands were suitable for using as an antiviral drug in maintenance of monkeypox virus. The examined ligands may supress the activity of viral replication and control the progression of virus. The drug repurposing provides an idea about the drugs that might be helpful in management and treatment of monkeypox disease.
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DOI: https://doi.org/10.37628/ijaba.v9i1.846
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