Title: A systems pharmacology based ADME profiling and molecular docking analysis unveils the potential role of baicalein as a natural drug candidate for gallbladder cancer

Authors: Aakansha Singh; Anjana Dwivedi

Addresses: Department of Bioengineering and Biotechnology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India ' Department of Bioengineering and Biotechnology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India

Abstract: Phytochemicals show promising anti-cancer properties with minimal side-effects, offering an alternative to conventional chemotherapy. This work employs systems pharmacology and molecular docking techniques to examine Baicalein, Cirsimaritin, Hispidulin, Kaempferol, and Sinensetin as therapeutic candidates for gallbladder cancer (GBC). Using SwissTargetPrediction and public databases, 100 potential flavonoid targets and 880 GBCrelated DEGs were identified. Common genes were identified using Venny 2.1.0. GO and KEGG pathway analysis (p-value < 0.05) revealed their involvement in carbon metabolism and FoxO pathways. A PPI network (confidence score > 0.40) constructed with STRING, identified six hub genes with connectivity degree ≥ 4. Expression dysregulation was confirmed by GEPIA2 (p-value < 0.01, Log2FC >1). Molecular docking analysis using Autodock Vina reported stronger binding affinities of Baicalein for EGFR, MMP9, and TERT, and similar affinities for CCNB1 and MET, when compared to Gefitinib. This study brings forth baicalein as a possible natural alternative for GBC treatment.

Keywords: flavonoids; gallbladder cancer; GBC; network pharmacology; hub genes; molecular docking; bioinformatics.

DOI: 10.1504/IJBET.2025.145216

International Journal of Biomedical Engineering and Technology, 2025 Vol.47 No.4, pp.287 - 307

Received: 15 May 2024
Accepted: 30 Sep 2024
Published online: 26 Mar 2025 *

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