ACTIVE COMPOUNDS FROM MEDICINAL PLANTS AS NOVEL APPROACHES FOR ASTHMA THERAPY: IN SILICO DOCKING ANALYSIS

Authors : Muhammet Zahit Çelik, Fatma Uysal, Nuriye Hilal Taştekin, Cenk Andaç, Seyfullah Oktay Arslan

Pages : 689-713

Doi:10.33483/jfpau.1479879

View : 116 | Download : 163

Publication Date : 2025-09-19

Article Type : Research Paper

Abstract :Objective: Pharmaceutical molecules have historically drawn inspiration from natural substances. Nowadays, research on natural compounds is escalating, particularly on phytochemicals. In this context, asthma, characterized by airway constriction and inflammation, occupies a significant place in the search for effective herbal treatments. Nonetheless, the bronchodilatory efficacy of the bioactive phytochemicals remains ambiguous. This study explores plant-derived compounds proposed for asthma treatment, focusing on their bronchodilator effects mediated through β2-adrenergic and M3-muscarinic receptors. These receptors facilitate muscle relaxation respectively by increasing intracellular cAMP levels and reducing intracellular calcium release from the endoplasmic reticulum. Material and Method: A comprehensive literature search was performed on phytochemicals tested on asthmatic animal models. A total of 898 articles were assessed in this manner. Following the elimination of duplicates, 100 bioactive plant compounds in 3D format, demonstrating potential bronchodilator effects, were assessed in silico for their impact on β2 and M3 receptors. The receptors were obtained from the Protein Data Bank. Compounds and references were docked to specific proteins by the PyRx program to facilitate the docking, and high-scored molecules were visualized by the DSV program. Besides, in silico pharmacokinetic parameters were evaluated via SwissADME tool and toxicity parameters were determined using ADMETLab 3.0 platform. Result and Discussion: In the docking experiments, 34 out of the 100 compounds were demonstrated to have a potentially high affinity to β2 and/or M3 receptors. Several molecules like cryptotanshinone, paeoniflorin and rottlerin were found to have high binding affinities for the β2 receptor. On the other hand, it has been demonstrated that tetrandrine, fisetin, and cryptotanshinone have strong affinities for the M3 receptor. Considering the findings, these bioactive substances could benefit bronchodilation, particularly through the β2 and M3 receptor pathways. This in silico study highlighted the potential of plant compounds for bronchodilation in respiratory diseases and suggested avenues for future research and experimental validation in asthma therapy.
Keywords : Astım, β2 adrenerjik reseptör, bitkisel bileşik, M3 muskarinik reseptör, moleküler yerleştirme

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