فهرست نشریات علمی دسترسی آزاد ایران

Inflammatory bowel disease (IBD) including conditions such as Crohn's disease (CD), is often associated with changes in gut bacteria, especially Adherent-Invasive Escherichia coli (AIEC). Alternative natural therapies from biodiversity are needed, because of limited treatment options, due to antibiotic resistance and side effects of current drugs. The study aimed to evaluate anti-inflammatory potential of Boehmeria nivea leaf extracts and identify the most promising compounds for IBD treatment. The study was conducted by analyzing its interaction with the Carcinoembryonic Antigen-Related Cell Adhesion Molecule 6 (CEACAM6) receptor in silico. Metabolomics studies were analyzed using LC-HRMS. Pharmacokinetic screening with Lipinski's Rule of Five and ADMET to obtain potential drug candidates. Molecular docking simulation analyze the interaction with CEACAM6 receptor. The best ligand-receptor interaction stability of 13-apo-beta-carotene (13ABC) showed a binding affinity (-6.1 kcal/mol) comparable to the control drug tofacitinib (TOF) (-6.2 kcal/mol). MD simulation confirmed the stable interaction between 13ABC-CEACAM6. These results indicate 13ABC with low toxicity, supportive pharmacokinetic profile, it has the potential natural alternative for IBD. These findings provide new perspective on the potential metabolites from B. nivea, as alternative source of new and sustainable therapeutic agents. However, in vivo and in vitro studies are needed to validate 13ABC clinically.