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

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. RezumatBronita cronic (BC) este o afeciune pulmonar caracterizat prin tuse prelungit, persistent i secreie excesiv de mucus, care reduce calitatea vieii i crete riscul de exacerbri.Pentru a identifica posibile inte terapeutice pentru bronita cronic, acest studiu utilizeaz o abordare farmacologic de reea.Caracteristicile ADMET ale substanelor fitochimice din genul Sophora au fost evaluate utiliznd date din mai multe surse.Swiss Target Prediction a fost, de asemenea, utilizat pentru a determina intele compuilor selectai, iar DAVID a fost utilizat pentru a efectua analiza optimizrii.O bibliotec fitochimic din genul Sophora a fost examinat pentru caracteristicile ADME.Swiss Target Prediction, DisGeNet i GeneCards au fost utilizate pentru a identifica genele int ale substanelor fitochimice selectate.Genele int au fost apoi examinate n vederea detectrii suprapunerii intelor.Analiza optimizrii a fost efectuat utiliznd baza de date DAVID.n acelai timp, STRINGS a fost utilizat pentru a genera o reea de interaciune protein-protein (PPI), care a fost ulterior analizat cu Cytoscape, iar genele hub au fost deduse utiliznd Cytohubba.AutoDock Vina a fost apoi utilizat pentru a conecta genele finale i substanele fitochimice.Datorit afinitii lor ridicate de legare, complexele acacetin-CFTR, luteolin-MMP9 i acacetin-MPO au fost propuse ca inte poteniale n bronit.Au fost efectuate simulri de dinamic molecular (MD) pentru a evalua stabilitatea i adaptabilitatea de legare a compuilor activi i a intelor terapeutice.