Tropical Journal of Pharmaceutical Research

Original Research Article | OPEN ACCESS

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

Xiaoci Cao , Guohong Xin, Baoshuan Fang

Department of Medical Oncology, Hebei General Hospital, No. 348 Heping Road, Shijiazhuang City, Hebei Province, China;

For correspondence:- Xiaoci Cao Email: hbcaoxiaoci@aliyun.com

Accepted: 30 June 2023 Published: 31 July 2023

Citation: Cao X, Xin G, Fang B. Molecular docking and molecular dynamics simulation studies on the effect of baicalein on breast and ovarian cancers. Trop J Pharm Res 2023; 22(7):1395-1402 doi: 10.4314/tjpr.v22i7.6

© 2023 The authors.
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Abstract

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

Keywords: Cyclooxygenase-2, Ovarian cancer, Breast cancer, Baicalein, Olaparib, Molecular docking