Virtual screening and computational simulation analysis of antimicrobial photodynamic therapy using propolis-benzofuran A to control of Monkeypox.

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.

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).

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).

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.

• Authors: Maryam Pourhajibagher, Abbas Bahador
• Journal: Photodiagnosis and photodynamic therapy (Photodiagnosis Photodyn Ther) Vol. 41 Pg. 103208 (Mar 2023) ISSN: 1873-1597 [Electronic] Netherlands
• PMID: 36417972 (Publication Type: Journal Article)
• Copyright: Copyright © 2022 Elsevier B.V. All rights reserved.

Chemical References

• Propolis
• Photosensitizing Agents
• Ligands
• Anti-Infective Agents
• Benzofurans

Topics

• Humans
• Propolis (pharmacology)
• Photochemotherapy (methods)
• Molecular Docking Simulation
• Mpox (monkeypox)
• Photosensitizing Agents (pharmacology)
• Ligands
• Anti-Infective Agents (pharmacology)
• Benzofurans (pharmacology)