In silico evaluation of isovitexin and other antihelminthic compounds activities found in Anthocleista djalonensis leaf.
Year: 2024
Type: article
Abstract: Objective: Soil-transmitted helminth infections, which include whipworms, roundworms such as Ascaris, are highly prevalent worldwide, particularly affecting impoverished and marginalized communities. These infections occur when one or more parasitic intestinal roundworms infest the body. The identification of the bioactive compounds responsible for a particular medicinal property of an herbal extract and the elucidation of their mechanism of action are essential stages in drug discovery and development. The aim of this study is evaluate by in silico studies isovitexin and other antihelminthic compounds found in Anthocleista djalonensis leaf. Methods: The 3D structures of the proteins were obtained from Protein Data Bank with PDB codes of 3VR9, 5HGQ, 5TIW, 7NWY. The individual receptors were prepared for molecular docking simulations with AutoDockTools and saved as pdbqt. Phytochemicals were obtained from PubChem in SDF-3D format. The reference ligands were identified and obtained from the literature. Using Autodock tools, the ligands were prepared and saved as pdbqt for molecular docking simulation. Validation of docking protocol was done. The molecular docking was done using Autodock Vina-4.2.6 in the Linux operating system (ubuntu). The docking process was repeated 4 times for each of the protein and each of the ligand for the calculation of the average and standard deviation. The docking results were analysed and visualized using PyMol-v1.3r1-ed win32. Results: Isovitexin, β-sitosterol, 3-QCA, 5-QCA and quercetin were the frontrunner compounds that had higher binding affinities in the active site of at least one of the four screened drug targets when compared to the reference inhibitors of these receptors. Conclusion: In conclusion, Anthocleista djalonensis leaf can be said to have antihelminthic activities.
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4403109911