Modulation of Tuberculosis Pathway by Phaseolus vulgaris: An in silico Approach

Aim/Background: Traditionally, Phaseolus vulgaris is used to treat common diseases. However, the affinity of its phytocompounds with proteins involved in the pathogenesis of Tuberculosis (TB) has not yet been illuminated. The present study was designed to elucidate the molecular mechanisms of Phaseolus vulgaris and its antituberculosis activity via compound-gene set pathway enrichment analysis, network pharmacology, docking studies and molecular dynamics simulation. Materials and Methods: The phytocompounds were retrieved from herbal databases along with the structural information for each compound to investigate the druggable characteristics that were predicted using MolSoft. The phytocompound toxicity was assessed using Protox, while compounds targeting TB-related proteins were identified by Gene Card and Omim Database targets. STRING and KEGG pathways analyzed the molecular modulations. Interactions between compounds, proteins and pathways were visualized using Cytoscape 3.6.1, while the docking of compounds with protein targets was performed using AutoDock 4.2 and molecular dynamic simulation using GROMACS 23.2 for 200 ns. Results and Conclusion: A total of 11 phytocompounds of Phaseolus vulgaris, obeying the rule of five, modulated 11 TB pathways. Naringenin and naringenin-7-glucoside had the highest drug-likeness scores, while Teasteronea and Clerosterol showed a top binding affinity with MAPK3. This study offers molecular insights for future wet-lab exploration of Phaseolus vulgaris compounds against TB.