European Journal of Biomedical and Pharmaceutical Sciences

DOCKING SIMULATION AND ADMET PREDICTION BASED INVESTIGATION ON THE PHYTO CHEMICAL CONSTITUENTS OF SIDA ACUTA LEAVES AS A POTENTIAL ANTI- TUBERCULOID DRUG

G. Abirami*, A. Gayathiri, J. Rizwana Begam and D. Sowmiya

ABSTRACT

Using Argus lab and Auto dock, the study's objectives are to perform molecular docking of Sida acuta phyto constituents against Anti - tuberculoid proteins (3AF3, 5V3Y), and to use Mol Inspiration software to anticipate the ADMET characteristic. The produced extracts of Sida acuta were tested for Anti-tubercular activity based on the results of the preliminary phyto chemical screening of the phytocomponents. The ingredients needed to molecularly dock the certain physiochemical components of Sida acuta against 3AF3, 5V3Y, two Anti-tuberculoid proteins. Software called Mol Inspiration was used to forecast Argus lab, Auto dock, and ADMET. The Soxhlet apparatus was used to prepare the different solvent extracts of Sida acuta leaves using petroleum ether, chloroform, and methanol. Additionally with the extracted extract’s Anti - tuberculoid activity was performed. MABA was used to perform an analysis against the reference strain of H37Rv Mycobacterium tuberculosis. Using a molecular docking-based analysis with 3AF3 and 5V3Y, we examined the likelihood of an extraordinary interaction between the Anti- tuberculoid proteins and the phyto components of Sida acuta. Five compounds were investigated further using the ADMET characteristics. Rich in bioactive compounds, the methanol extract demonstrated encouraging activity against the prevalent strain of Mycobacterium tuberculosis (H37Rv).In vitro and in vivo investigation of Sida acuta leaves supports their use in traditional medication and intervention based on the isolation of the particular chemicals responsible for the Anti-tuberculoid activity. Additionally, this opens the door for the creation of novel medications to fight tuberculosis.

Keywords: Sida acuta, molecular docking, Mycobacterium tuberculosis (H37Rv).