Molecular Docking of Phytochemicals from Vernonia amygdalina and Nauclea latifolia as Potential Inhibitors of Drug Targets in Ascaris lumbricoides

Abstract

Ascariasis is a parasitic infection caused by the intestinal roundworm Ascaris lumbricoides. It is one of the soil-transmitted helminths (STHs), also known as geohelminths. Human and animal ascariasis constitutes one of the most important global public health challenges with worldwide distribution, with the majority of cases found in the tropics, such as Nigeria, India, and China. The study was performed in silico on secondary metabolites isolated from medicinal plants Vernonia amygdalina and Nauclea latifolia based on an ethnobotanical survey made in Nigeria. Maestro 9.3 docking suite was used in protein preparation, ligand preparation, receptor grid formation, and ligand docking against different A. lumbricoides specific proteins (3VR9, 7N09, Beta-tubulin) that have been documented as potential and conventional drug targets. One hundred and eighty-two phyto-compounds of N. latifolia and Bitter leaf were obtained from examination of already published works of literature Journals and used in this study for the generation of library of compounds respectively. The result showed the docking score of the two plants to each of the specific proteins and also the ligand interactions of these phytochemicals to the specific protein. The investigations of this current project through molecular docking studies have shown that phytochemicals from the medicinal plants; V. amygdalina and N. latifolia can serve as potential inhibitors and/or lead compounds for the development of novel inhibitors of these targets for the treatment of ascariasis. It also provides the molecular basis of their anti-helminthic activities, possibly through the inhibition of metabolic processes in the mitochondria.