Modified Psoralidin and Its Derivatives for the Treatment of Monkeypox by Computational Chemistry

Abstract

Human monkeypox is caused by a zoonotic disease caused by the monkeypox virus, an orthopoxvirus and close relative of the variola virus (smallpox). The first countries to report it were in central Africa. There are currently no clinically proven treatments for monkey pox infections. Once the crusts on the lesions have naturally come off and a new skin layer has developed, the infected individual should remain in isolation, wear a surgical mask, and keep the lesions covered as much as possible. Psoralidin, a derivative of prenylated coumestans, has showed promise as a therapeutic agent in animal studies. As adjuvant drugs, the most notable and generally applicable of these effects are: anti-osteoporotic and cancer-preventing. Psoralen and ultraviolet A radiation are effective therapies for the monkeypox virus (PUVA). Quantum calculations have been progressively undertaken to assess pharmacokinetics characteristics such as drug-likeness and Lipinski's principles, ADMET parameters, and the entire quantum calculation of computational techniques by Density Functional Theory (DFT). After the analysis of docking score, The maximum docking score was found to be - 9.6 kcal/mol against Monkeypox virus profilin-like protein (PDB ID 4QWO), while the highest binding energy was found to be -10 kcal/mol against Monkeypox virus DNA polymerase (PDB: 8HG1). Finally, the ADMET properties have been determined, ensuring minimal toxicity and non- carcinogenicity for aquatic and non-aquatic species alike. We conclude that the Psoralidin compounds we've chosen all have significant antifungal potential. Keywords: Pass prediction; molecular dynamics; DFT calculation; ADMET