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SYSTEM PHARMACOLOGY AND MOLECULAR MODELLING TO IDENTIFY POTENTIAL DRUG CANDIDATES FROM THE SOPHORA PLANT GENUS FOR CHRONIC BRONCHITIS TREATMENT

MUNAZZAH MALIK 1, MIAN MUHAMMAD MUBASHER 2, ISHA ZAFAR 1, MUHAMMAD BILAL 1#, QURBAN ALI 3#*, AJAZ AHMAD 4, SHIMING HAN 5

1 Centre for Applied Molecular Biology, University of the Punjab, Lahore, Pakistan
2 Department of Information Technology, University of the Punjab, Lahore, Pakistan
3 Department of Plant Breeding and Genetics, Faculty of Agricultural Sciences, University of the Punjab, Lahore, Pakistan
4 Department of Clinical Pharmacy, College of Pharmacy, King Saud University, 11451 Riyadh, Saudi Arabia
5 School of Biological Sciences and Technology, Liupanshui Normal University, Liupanshui 55300, China

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Chronic bronchitis (CB) is a lung condition marked by prolonged, persistent coughing and excessive mucus secretion, which reduces life quality and increases the risk of exacerbations. To identify possible therapeutic targets for chronic bronchitis, the current study employs a network pharmacology approach. The ADMET characteristics of phytochemicals from the Sophora genus were assessed using data from multiple sources. Swiss Target Prediction was also used to determine the targets of the selected compounds, and DAVID was used to do enrichment analysis. A phytochemical library from the genus Sophora was examined for ADME characteristics. Swiss Target Prediction, DisGeNet, and GeneCards were used to identify the gene targets of selected phytochemicals. The target genes were then screened for overlapping targets. Enrichment analysis was conducted using the DAVID database. At the same time, STRINGS was employed to generate a protein-protein interaction (PPI) network, which was subsequently analysed with Cytoscape, and hub genes were deduced using Cytohubba. AutoDock Vina was then used to dock the final genes and phytochemicals. Because of their high binding affinity, acacetin-CFTR, luteolin-MMP9, and acacetin-MPO complexes have been proposed as potential targets against bronchitis. Molecular dynamics (MD) simulations were performed to evaluate the binding stability and adaptability of the active and therapeutic target compounds. In conclusion, the study focuses on the possible pharmacological effects of bioactive phytochemicals from the Sophora genus on chronic bronchitis. It supports its usage as a promising treatment for the condition that may be further investigated through in vitro and in silico experiments.