In-silico studies of the Inhibitory Activities of Agerantum conyzoide against Schistosoma mansoni

Characterization of the phytochemicals and Molecular docking of the inhibitory activities of Agerantum conyzoide against Schistosoma mansomi was investigated. Geometry optimization of the phytochemicals and the synthetic drugs was carried out, Molecular mechanics force field (MMFF) was carried out to obtain the most stable structure, bond length and infra-red spectroscopic characterization using Spartan software. Molecular modelling software (PyRx), Visualizer (Pymol, Biovia Discovery Studio), online databases (RCSB Protein Data bank and Pubchem), web server (ADMET Sar2, and Swiss ADME) was used for calculation and data analysis. The four pythochemicals used were prococene I, prococene II, alpha-pinene and e-caryophyllene against two synthetic drugs oxamniquine and praziquantel using three proteins with protein code: 4L5A, 7JH0 and 5KK8. Results obtained showed that the phytochemicals, have binding energy values and inhibition constant for the three proteins closer to that of oxamniquine and praziquantel. Increase in bond length of the macromolecule compared with the bond length of the phytochemicals shows bonding interaction between the phytochemicals and the proteins. The infra-red spectra obtained shows similarity in the base structures of prococene I and II while alpha-pinene and e-caryophyllene shows deviation from synthetic drugs and this explains agreement between the absorption bands of proccene I and II with the synthetic drugs