Evaluation of Vernonia amygdalina del. containing phyto constituents a medicinal plant compound as new potential inhibitors of Monkey pox virus using molecular docking analysis

Abstract

Monkeypox is a viral zoonosis (a virus transmitted to humans from animals) with symptoms similar to those seen in the past in smallpox patients, although it is clinically less severe. With the eradication of smallpox in 1980 and subsequent cessation of smallpox vaccination, Monkeypox has emerged as the most important orthopoxviral for public health in recent years, great progress has been made in developing new antiviral drugs, and natural products, are important sources of potential and new antiviral drugs. The present study aimed to assess some biologically active compounds present in medicinal plants as potential Monkeypox inhibitors, using molecular docking methods. The Docking study was performed by Maestro 12.8. Comparing antiviral drug Tecovirimat (TPOXX) with Luteolin, Luteolin-7-o- β-glucoside, Vernodalol, Vernolepin, Vernodalin phytoconstituents present in Vernonia amygdalina del. The results demonstrate the effectiveness of this screening strategy, which can lead to rapid drug discovery in response to new infectious diseases. The Docking results with PDB Id (6LUT) receptor showed that many phytoconstituents screening compounds isolated from medicinal plant such as; Luteolin (− 3.244), Luteolin-7-o-β-glucoside (− 2.357), Vernodalol (− 2.089), Vernolepin (− 1.757), Vernodalin (-1.534) when compared with antiviral drug Tecovirimat whose docking score (− 0.162) these compounds results might be used to inhibit Monkeypox infection an important source for novel antiviral drugs targeting Monkeypox virus.