Virtual Screening of Bioactive Compounds from the Onion (Allium) Genus as Potential Epidermal Growth Factor Receptor Inhibitors for Monkeypox

Abstract

Monkeypox (Mpox) is an emerging zoonotic disease caused by the Mpox virus infection that affects humans and animals. Epidermal Growth Factor Receptor (EGFR) is an important target in the pathogenesis of Mpox. Epidermal Growth Factor (EGF), encoded by orthopoxviruses, plays an important role in intercellular transmission of the virus. Onion is known to have antiviral and immunomodulatory properties. Active compounds in onions, such as allicin and flavonoids, have the potential to inhibit viral replication, such as in adenovirus. This research aims to identify the potential of bioactive compounds in plants of the Allium genus, consisting of Allium sativum L., Allium cepa L., Allium ascalonicum L., and Allium schoenophrasum L., as EGFR inhibitors using an in silico approach. Compounds from plants of the onion genus were tested with binding affinity (∆G), inhibition constant (Ki), physicochemical, toxicity, Absorption, Distribution, Metabolism, Excretion (ADME), structure-activity relationship, and molecular dynamics parameters. From 1030 plant compounds of the onion genus, the compound 2-(3,4-dihydroxyphenyl)-5- hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-) was obtained from plants. Allium sativum L. has the potential as an EGFR inhibitor with a binding affinity (∆G) value of -8.8 kcal/mol and a Ki of 0.966 μM. Molecular weight of 285 Daltons, 3 hydrogen donors, 6 hydrogen acceptors, log P partition coefficient value of 1.650, good ADMET and structure-activity relationship, and total energy molecular mechanics Generalized Boltzmann Surface Area (MM-GBSA) of 22.69 kcal/mol.