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Virtual screening and computational simulation analysis of antimicrobial photodynamic therapy using propolis-benzofuran A to control of Monkeypox.
- Source :
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Photodiagnosis and photodynamic therapy [Photodiagnosis Photodyn Ther] 2023 Mar; Vol. 41, pp. 103208. Date of Electronic Publication: 2022 Nov 20. - Publication Year :
- 2023
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Abstract
- Background: Monkeypox is a viral zoonotic disease and there are no available treatments that specifically target the monkeypox virus. Antimicrobial photodynamic therapy (aPDT) is a non-invasive approach that has been introduced as a targeted adjuvant treatment against various microbial infections. In this study, we used a computational strategy to investigate the potential of aPDT using propolis-benzofuran A against the Monkeypox virus.<br />Methods: In this in silico study, the evaluation of drug-likeness, molecular properties, and bioactivity of propolis-benzofuran A was carried out using SwissADME. Pro-Tox II and OSIRIS servers were used to identify the organ toxicities and toxicological endpoints of propolis-benzofuran A. Molecular docking approach was employed to screen the potential binding modes of propolis-benzofuran A ligand with the Monkeypox virus A48R protein (PDB ID: 2V54).<br />Results: The results of the computational investigation revealed that propolis-benzofuran A obeyed all the criteria of Lipinski's rule of five and exhibited drug-likeness. The photosensitizing agent tested was categorized as toxicity class-5 and was found to be non-hepatotoxic, non-carcinogenic, non-mutagenic, and non-cytotoxic. The docking studies employing a predicted three-dimensional model of Monkeypox virus A48R protein with propolis-benzofuran A ligand exhibited good binding affinity (-7.84 kcal/mol).<br />Discussion: The computational simulation revealed that propolis-benzofuran A had a strong binding affinity with the Monkeypox virus A48R protein. Hence, aPDT based on this natural photosensitizer can be proposed as an adjuvant treatment against the Monkeypox virus.<br />Competing Interests: Declaration of Competing Interest The authors declare that there are no conflicts of interest regarding the publication of this paper.<br /> (Copyright © 2022 Elsevier B.V. All rights reserved.)
Details
- Language :
- English
- ISSN :
- 1873-1597
- Volume :
- 41
- Database :
- MEDLINE
- Journal :
- Photodiagnosis and photodynamic therapy
- Publication Type :
- Academic Journal
- Accession number :
- 36417972
- Full Text :
- https://doi.org/10.1016/j.pdpdt.2022.103208