Analyzing potential phyto-constituents from Acalypha indica Linn (Haritamanjari) in management of Asthma: computational approach

Background and Aim: Asthma is a major global health concern, necessitating the exploration of natural alternative to synthetic drugs due to their side effects. This study investigates the anti-asthmatic potential of Acalypha indica Linn through in-silico molecular docking. Material and Methods: Six phytoconstituents from Acalypha indica Linn and standard drugs used as anti-asthmatic agents were selected. Molecular docking was performed using AutoDock 4.5.6 against key asthmatic targets including, PDE4B, M3 receptor, IL-13, and ALOX. Interactions were visualized using Biovia discovery studio. Result: The phytoconstituents exhibited higher binding affinities with target proteins compared to standard drugs. Notably, Stigmasterol, Aurantiamide, and Kaempferol showed strong interactions with PDE4B, with binding energies of -12.00, -9.78, and -6.53 kcal/mol, respectively, surpassing Theophylline’s -4.98 kcal/mol. For the M3 muscarinic receptor Aurantiamide, Acalyphin, and Kaempferol demonstrated binding energies of -10.68, -7.09, and -6.55 kcal/mol, outperforming Ipratropium bromide’s -8.48 kcal/mol. Stigmasterol, and Aurantiamide exhibited robust binding with the IL-13, with energies of -7.47, and -6.37 kcal/mol, respectively, compared to Fluticasone’s -5.93 kcal/mol. Additionally, Stigmasterol, Aurantiamide, and Caffeic acid interacted strongly with the ALOX5, with binding energies of -10.53, -8.41, and -6.27 kcal/mol, respectively, exceeding Montekulast’s -9.14 kcal/mol. Conclusion: This research highlights the therapeutic potential of Acalypha indica Linn in management of asthma, offering a promising alternative to synthetic drugs. The findings support further experimental validation and clinical application, paving the way for novel anti-asthmatic drug discovery.