1Faculty of Natural Science Education, Saigon University, 273 An Duong Vuong, Cho Quan Ward, Ho Chi Minh City, Vietnam, 700000
Email: tkquan@sgu.edu.vn
ORCID: 0000-0002-2264-2579
2Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Vietnam
Email: phuoc.huynh140299@gmail.com
ORCID: 0000-0003-3066-4580
3Faculty of Pharmacy, Binh Duong Medical College, 529 Le Hong Phong, Phu Loi Ward, Ho Chi Minh City, Vietnam
4Ho Chi Minh City University of Education, 280 An Duong Vuong Street, Cho Quan Ward, Ho Chi Minh City, Vietnam
Email: phuongnn@hcmue.edu.vn
ORCID: 0009-0009-7189-8843
Corresponding author: Quan Ke Thai
Email: tkquan@sgu.edu.vn
Elevated telomerase expression is a hallmark of many human malignancies. Targeting telomerase represents a promising therapeutic strategy, as it is largely absent in normal cells. However, the limitations and side effects of synthetic chemical inhibitors remain a challenge for sustained treatment. Consequently, the exploration of alternative remedies derived from medicinal plants, particularly as combination therapies, may help minimize adverse effects. Andrographis paniculata (AP) has long been employed in traditional medicine for cancer treatment. Among its constituents, Andrographolide is recognized as the principal compound underlying its anticancer activity. Nevertheless, the mechanism by which Andrographolide and its derivatives modulate telomerase activity has not been clearly elucidated. In this study, we screened Andrographolide and its derivatives from AP for their ability to bind the telomerase pocket using molecular docking and molecular dynamics simulations. Simulation results over 200 ns revealed that Andrographolide and two derivatives, LTS0109188 and LTS0004521, established stable and effective interactions with telomerase. Binding affinity evaluation through free energy analyses indicated that these compounds exhibited stronger affinity than the reference inhibitor BIBR1532. Accordingly, we report that Andrographolide, LTS0109188, and LTS0004521 may inhibit telomerase activity in a manner comparable to BIBR1532. Furthermore, pharmacological profiling demonstrated that these compounds fulfill most drug-likeness criteria, supporting their suitability for oral drug development. Toxicity assessment and anticancer bioactivity prediction further highlighted the potential of Andrographolide, LTS0109188, and LTS0004521 as promising candidates for cancer therapy.
Keywords: Andrographis paniculata, Andrographolide, cancer, molecular docking, dynamic simulations, telomerase.
How to cite this article: Thai QK, Huynh P, Nguyen BH, Ngoc PN. Structure-Based Identification Of Telomerase Inhibitors From Andrographis Paniculata. Int J Drug Deliv Technol. 2026;16(6s): 725-736; DOI: 10.25258/ijddt.16.6s.99
Source of support: None
Conflict of interest: None