In silico identification of potential antimalarial mechanism of components of bidens pilosa
No Thumbnail Available
Date
2024
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Busitema University
Abstract
Bidens pilosa is an annual species of herbaceous flowering plant in the daisy family Asteraceae and is a small shrub that originated from South America and spread around the world. It has small yellow and white flowers. It has been proven to exhibit medicinal properties including the antimalarial property. However, the mechanism by which bidens pilosa treats malaria remains unclear. Malaria is a serious and sometimes a fatal mosqito-borne disease. It is the leading cause of morbidity and mortality in many developing countries in particular Uganda where young children and infants, pregnant mothers and their unborn babies are the most affected groups. In this research an in-silico study of the molecular mechanism of action of bioactive phytochemicals from bidens pilosa in the treatment of malaria through network pharmacology and molecular docking was carried out. This research was conducted to assess the molecular mechanism of bidens pilosa bioactive phytochemicals towards the treatment of malaria through network pharmacology and molecular docking. The methods used were; Bioactive phytochemicals compounds of bidens pilosa were obtained from publicity literatures. Chemical repository server called PubChem website was used to obtain the canonical SMILES (Simplified Molecular Input Line Entry System) of the bioactive compounds. Network pharmacology. This involved target prediction of the ligands SwissTarget predicton and TargetNet databases, identifying malaria-related genes and intersection genes using DisGenet, Genecards, Online Mendelian Inheritance in Man (OMIM) and Interactive Venn website to screen the intersection genes Protein-Protein Interaction network connections and visualizations using STRING databae and Cytoscape after which the core targets targets were determined and finally docking between the receptor-protein and ligand was carried out in the Molecular Operating Environment (MOE) 6 window. The binding energy of the interaction the target and the receptor-rotein was calculated and measured in kcal/Mol The ligands screened fom different databases were Ferullic acid, 7-Phenyl-hepta-2,4,6-triyn-2-ol, Gallic acid, Trideca-1,11-diene-3,5,7,9-tetrayne, Lauric acid, Dimethoxyphenol, salicylic acid, 2 methyl-5-propan-2-ylcyclohexa-1,3-diene ,1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro 2H-naphthalen-1-ol, 3,7-dimethylocta-1,6-dien-3-ol, 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2 ol which were docked with each of the following intersection genes (malaria-related genes); IL2, PTGS2, MMP9, TLR4, CASP3 HMOX1, ALB, TNF and CXCL8 From the results of docking it was observed that PTGS2, was a core target of Ferullic acid, 7 Phenyl-hepta-2,4,6-triyn-2-ol, Gallic acid, Trideca-1,11-diene-3,5,7,9-tetrayne, Lauric acid, Dimethoxyphenol, TLR4 was a core target of Ferullic acid, Gallic acid, Trideca-1,11-diene 3,5,7,9-tetrayne, TNF was a core target of Ferullic acid, Gallic acid, Trideca-1,11-diene-3,5,7,9 tetrayne, Dimethoxyphenol, CXCL8 was a core target of Trideca-1,11-diene-3,5,7,9-tetrayne and 7-Phenyl-hepta-2,4,6-triyn-2-ol and finally MMP9 was a core target of trideca-1,11-diene 3,5,7,9-tetrayne and dimethoxyphenol as it is evidenceced by their high binding energy values.
Description
Keywords
Citation
Lumbuku, L. (2024). In silico identification of potential antimalarial mechanism of components of bidens pilosa [Undergraduate, Research Report]. Busitema University.