Evaluation of the anti-asthmatic properties of some medicinal plants using computational studies

Abstract

Asthma is a chronic respiratory condition which poses a significant global health burden, affecting millions of individuals worldwide. There's growing interest in exploring alternative methods, like medicinal plants, which are crucial for novel drug development opportunities. The aim of the study is to conduct an in-silico investigation on the bioactive compounds present in some medicinal plants traditionally used for treating asthma. The research employed computational software like Maestro 12.8 running on the Windows 10 operating system. Ligand preparation consisted of acquiring SDF format files from the PubChem database and employing the ligprep panel within Maestro 12.8. For protein preparation, protein structures were downloaded from the RCSB directory, and the protein preparation wizard was utilized, followed by receptor grid generation to delineate active sites for docking. Molecular docking procedures were carried out using HTVS, while ADMET predictions were conducted using integrated, in-silico models such as the Swiss ADME online server to evaluate the pharmacokinetic and toxicity properties of the test compounds.A phytoconstituent from Adansonia digitata had higher binding affinity than standard salbutamol against beta-2 receptor, 5 surpassed isobutyl lmethyxanthine (IBMX) against phosphodiesterase (PDE) protein target, while 6 neared fluticasone furoate against glucocorticoid receptor (GR) protein target. 8 phytoconstituents from Allium sativum showed similar affinity to salbutamol against beta-2 receptor, 13 surpassed IBMX against PDE, and 20 approached fluticasone furoate against GR. 10 phytoconstituents from Cynodon dactylon had comparable affinity to salbutamol against beta-2 receptor, 7 to IBMX against PDE, and 7 to fluticasone furoate against GR. 11 phytoconstituents from Casuarina equisetifolia had comparable affinity to salbutamol against beta-2 receptor, 7 surpassed IBMX against PDE, and 12 approached fluticasone furoate against GR. Five phytoconstituents from Euphorbia hirta had similar affinity to salbutamol against beta-2 receptor, 21 surpassed IBMX against PDE, and 11 approached fluticasone furoate against GR, all selected for further screening. ADMET analysis showed favorable pharmacokinetics and toxicity, with post-docking analysis revealing ligand-receptor interactions. These findings underscore the potential of plantderived compounds as candidates for asthma management, warranting further investigation and development.