IN SILICO MOLECULAR DOCKING STUDY ON THE MECHANISM OF ANTI-LUNG CANCER ACTIVITY OF EVODIAMINE ALKALOID

Hoàng Văn Nhã; Từ Quang Tân; Vũ Thị Thu Thủy; Nguyễn Đức Hùng; Chu Hoàng Mậu

doi:10.34238/tnu-jst.13227

IN SILICO MOLECULAR DOCKING STUDY ON THE MECHANISM OF ANTI-LUNG CANCER ACTIVITY OF EVODIAMINE ALKALOID

About this article

Received: 14/07/25 Revised: 14/08/25 Published: 14/08/25

Authors

1. Hoang Van Nha, Binh Gia Vocational Education Center - Continuing Education, Lang Son
2. Tu Quang Tan, TNU - University of Education
3. Vu Thi Thu Thuy, TNU - University of Education
4. Nguyen Duc Hung , TNU - University of Education
5. Chu Hoang Mau, TNU - University of Education

Abstract

Lung cancer is holding the position as the leading cause of cancer-related mortality worldwide, recorded approximately 2.5 million new cases and 1.8 million deaths in 2022. Non-small cell lung cancer, accounting for the majority of cases, faces significant treatment challenges due to its high invasiveness and rapid drug resistance development, necessitating novel strategies beyond conventional chemotherapy. Evodiamine, a natural alkaloid derived from Tetradium ruticarpum, has demonstrated anticancer potential through mechanisms involving apoptosis activation, reduction of Bcl-2 and phospho-AKT expression, as well as inhibition of phospho-NF-κB. The anti-apoptotic protein Bcl-2 (6GL8) prevents the release of mitochondrial factors, emerging as a critical target in cancer therapy. This study explored the molecular mechanism of Evodiamine against Bcl-2 (6GL8) in human non-small cell lung cancer using in silico methods. Molecular docking revealed that Evodiamine exhibited superior stability and stronger binding affinity within the protein pocket compared to navitoclax. In silico evaluation disclosed favorable pharmacokinetic properties of Evodiamine, including efficient absorption and stable metabolism, despite indications of toxicity. These findings affirm Evodiamine as a leading candidate for non-small cell lung cancer therapy through inhibition of Bcl-2-mediated apoptosis, providing a foundation for developing safer compounds with enhanced activity targeting apoptosis pathways in lung cancer treatment.

Keywords

6GL8; Alkaloid; Apoptosis; Molecular docking; Drug-likeness; Evodiamine

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DOI: https://doi.org/10.34238/tnu-jst.13227

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