@article{article_1697910, title={COMPUTATIONAL EVALUATION OF GINSENOSIDES AS ALTERNATIVE THERAPEUTIC AGENTS TARGETING THE BREAST CANCER-ASSOCIATED BARD1 GENE: MOLECULAR DOCKING AND ARTIFICIAL INTELLIGENCE APPROACHES}, journal={Innovative Approaches to Engineering Problems}, volume={1}, pages={36–44}, year={2025}, author={Sazlı, Nil and Karataş, Deniz}, keywords={Meme Kanseri, Moleküler Kenetlenme, Yapay Zeka, Hidrojen Bağı, Etkileşim Enerjisi, ADMET}, abstract={Breast cancer associated with the BARD1 gene occurs when the cell cycle in breast tissue becomes abnormal and proliferates uncontrollably. The increasing incidence of breast cancer, particularly in recent years, has become a significant public health concern. This study investigates the potential of ginsenosides derived from the Panax ginseng plant, known for their anticancer bioactive properties, as alternative drug candidates to chemical synthetic agents in breast cancer treatment. Within the scope of the study, the crystal structure of the BARD1 gene (PDB ID: 3C5R) receptor, along with Ginsenoside Rk1, Ginsenoside Ro, Pseudoginsenoside Rt5, and Vinaginsenoside R3 ginsenosides, as well as the reference drugs 5-Fluorouracil (5FU), Carboplatin, Docetaxel, and Ixabeliplane, were subjected to molecular docking to evaluate their potential anticancer bioactive activities and binding affinities to the BARD1 receptor. An artificial intelligence-based model was developed to optimize the binding energy between the receptor and the ligands in question, and the docking process was repeated to select the best receptor-ligand complex. The most promising potential drug candidate among the receptor-ligand complexes was identified, and its pharmacokinetic properties were evaluated using ADMET analyses. According to the findings, while Docetaxel (-9.5 kcal/mol) exhibited the highest binding affinity among chemical agents, natural ginsenosides such as Ginsenoside Ro (-9.5 kcal/mol) and Ginsenoside Rk1 (-9.0 kcal/mol) demonstrated binding affinities comparable to the reference ligands. Based on artificial intelligence-based molecular docking binding energy predictions, the receptor-ligand complexes formed with Ginsenoside Ro (-8.54 kcal/mol) and Carboplatin (-9.82 kcal/mol) achieved the best scores. The results of this study indicate that Panax ginseng-derived ginsenosides exhibit binding energies similar to those of chemical compounds against the BARD1 gene receptor associated with breast cancer. These findings are highly promising for preclinical studies, supporting the potential evaluation of ginsenosides as natural alternatives in breast cancer treatment.}, number={2}, publisher={Yalova Üniversitesi}