Molecular docking and molecular dynamics simulation studies on the effect of baicalein on breast and ovarian cancers

Purpose: To carry out molecular docking and molecular dynamics simulation analysis on the effect of baicalein and its derivatives on breast cancer and ovarian cancer.Methods: The potential ligand binding site of cyclooxygenase-2 (COX-2) was predicted, and virtual screening was carried out on baicalein, a plant-based herbal compound, and its natural derivatives. Furthermore, molecular dynamics (MD) simulation was used to confirm the validity and stability of the docking protocol.Results: Molecular docking showed strong molecular interaction of baicalein and its derivatives with COX-2. The results of docking showed that baicalein, baicalein 6-O-glucoside, and baicalein monohydrate had total scores of -528.26, -505.65 and -496.83 kj/mol, respectively, relative to scores of -481.29 kj/mol for ibuprofen (NSAID), and -466.80 kj/mol for the anticancer agent, olaparib (p < 0.05). There were strong hydrogen bonding and electrostatic interactions at the active of the enzyme when compared to market-approved drugs such as COX-2 inhibitors (NSAIDs) and other anti-cancer drugs. Baicalein and its derivatives, as plant-based compounds, had lower probabilities of health effects such as heart attacks and strokes, than synthetic drugs.Conclusion: Baicalein and its derivatives have promising potential as effective anti-breast cancer and anti-ovarian cancer agents through inhibition of COX-2 but these findings require validation via in vivo studies