In silico Analysis of Phytochemicals from Mucuna pruriens (L.) DC against Mycobacterium tuberculosis Causing Tuberculosis

Abstract

Tuberculosis is somewhat a disease of poverty that mainly targets the low-income populations of developing countries. At the same time, the disease act as a barrier for economic growth to affected people and families caring for them which in turn results into increased poverty in the community. Thesepopulation below the poverty line lacks access due to higher retail price and unavailability of the medicines. To overcome these obstacles researchers are nowadays opting to derive medicines from plant extract containing phytochemicals rather than synthesizing new chemicals which proved to be more expensive and unsafe compared to their organic counterpart. Phytochemicals are non-nutritive compounds obtained from plants. It has been reported that Mucuna pruriens plant extract is expected to cure Tuberculosis, which is caused by  Mycobacterium tuberculosis. The said microbe contains 3-hydroxyacyl-CoA dehydrogenase enzyme which is reported to be very crucial for the survival of the organism. The molecular docking of the phytochemicals with the microbial enzyme was studied using Biovia Discovery Studio. The machine learning protocols analyze and predict the volume of the molecular interactions occurring between the plant phytochemical and the bacterial enzyme occurring at the active site of the enzyme. The strength of the interaction was evaluated based on -CDocker energy and -CDocker interaction energy. Subsequently the study displays high positive values for both the parameters indicating that out of different phytochemicals present in Mucuna pruriens, L-Dopa can effectively deactivate the enzymatic metabolic activity by interrupting β-oxidation of fatty acid in the microbial cell which causes termination of the life cycle of Mycobacterium tuberculosis.