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Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET studies: An in silico approach.
- Source :
- Journal of Biosafety & Biosecurity; Sep2023, Vol. 5 Issue 3, p118-132, 15p
- Publication Year :
- 2023
-
Abstract
- The mpox (previously monkeypox) outbreak in more than 100 non-endemic countries in 2022 posed a serious global health concern. Mpox is emerging as a global public health threat from a seemingly neglected disease. A42R profilin-like protein from mpox virus (PDB ID: 4QWO) could be a preferred target lead. The binding affinity of commonly used drugs/mAbs (tecovirimat, brincidofovir, cidofovir) for A42R profilin-like protein was examined in silico through molecular docking. Further, the results were compared with those of the phytochemicals curcumin, rutin, and theaflavin. Tecovirimat (-7.31 kcal/mol, IC50 = 4.39 lM) and theaflavin (-6.99 kcal/mol, IC50 = 7.54 lM) had the highest affinities. Molecular dynamics simulation of the theaflavin-4QWO complex was performed to ascertain the stability of ligand-protein interactions in natural charge, molecular electrostatic potential, and frontier molecular orbital analyses. The predicted QSAR and pharmacokinetic properties of all compounds were evaluated to find a suitable candidate for designing and developing new drugs. The evaluated log P values for brincidofovir and tecovirimat were higher than those of the other drugs in the QSAR study. Theaflavin had an impressive log P of 4.77, which hints at its high biological activity. The findings recommend further in vitro experimental validation to develop potential low-cost mpox therapies. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20972105
- Volume :
- 5
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Journal of Biosafety & Biosecurity
- Publication Type :
- Academic Journal
- Accession number :
- 174054699
- Full Text :
- https://doi.org/10.1016/j.jobb.2023.09.001