IN SILICO INVESTIGATION OF PHYTOCHEMICALS DERIVED FROM CATHARANTHUS ROSEUS AS POTENTIAL THERAPEUTIC AGENTS TARGETING THE A42R PROTEIN OF THE HUMAN MONKEYPOX VIRUS

Abstract

The Human Monkeypox virus (MPXV) causes an animal-borne disease and belongs to the Orthopoxvirus genus. In 2022, the largest outbreak of this disease led to an epidemic in various countries. As stated by the World Health Organisation (WHO), physical contact with affected animals, persons, or contaminated surfaces may serve as possible transmission routes for the virus infection. Symptoms may appear after an incubation period of about 7-14 days, including myalgia, fever, fatigue, body aches, headaches, skin lesions, and lymphadenopathy. JYNNEOS and ACAM2000 are both FDA-approved vaccines used to prevent Monkeypox disease however, the latter vaccine can cause severe conditions like pericarditis and myocarditis in immunocompromised vaccinated individuals. Thus, drugs that can target the virus are in high demand, according to current circumstances. Therefore, Catharanthus roseus, a medical plant with active phytochemical compounds, can serve as a potential source for synthesizing herbal drugs. In this research, using molecular docking, the leading active compounds observed in the plant showed remarkable interactions with suitable binding affinities. Barassinolide surpasses other phytochemicals regarding binding energy, i.e., -8.7 kcal/mol, making it the most promising phytochemical that can be used as a therapeutic target.