Dr. Le Thi Kim Dung received her Bachelor's degree in Chemistry Education in 2016 from Ho Chi Minh City University of Education, Vietnam. She obtained her Master's degree in 2020 and her Ph.D. in Chemistry in 2023, both from Chulalongkorn University, Thailand.

From 06/2023 to 06/2024, she worked as a Research Assistant at the Biophysics Research Laboratory, Institute of Advanced Science and Technology (IAST), Ton Duc Thang University. Since 06/2024, she has served as a Researcher at the Institute, concurrently holding the position of Assistant Director.

Dr. Le Thi Kim Dung's main research focuses on the chemistry of bioactive natural products, with an emphasis on the isolation and structural elucidation of novel compounds from the biological resources of Vietnam and Southeast Asia, including higher plants, lichens, liverworts, and cultured mycobiont strains. Alongside isolation work, she investigates the structural modification and semi-synthesis of natural scaffolds to enhance bioactivity and to clarify structure–activity relationships. This is combined with in vitro bioactivity evaluation — inhibition of α-glucosidase, α-amylase, acetylcholinesterase, and xanthine oxidase, together with antimicrobial, anti-inflammatory, and cytotoxic assays — and with computational approaches such as molecular docking, molecular dynamics simulations, and machine learning models, in order to elucidate mechanisms of action at the molecular level.

With 28 publications in WoS-indexed journals, including papers in the Journal of Natural Products, Phytochemistry, Natural Product Research, and ACS Omega, she has led 02 and participated in 02 research projects at various levels, funded by the National Foundation for Science and Technology Development (NAFOSTED), the Department of Science and Technology of Ho Chi Minh City, and industry partners. She is currently the Principal Investigator of a NAFOSTED project (2025–2028) on the screening of α-glucosidase inhibitory, anti-inflammatory, and cytotoxic compounds from two Artocarpus species, following an integrated in vitro, in vivo, and in silico approach.

Her long-term vision is to establish a fully integrated research pipeline spanning the isolation of natural products, structural modification, bioactivity screening, and computational simulation, aimed at discovering promising lead compounds for metabolic, neurodegenerative, and infectious diseases. She also seeks to apply artificial intelligence and machine learning models to the prediction of biological activity, thereby shortening screening timelines and contributing to the sustainable exploitation and enhanced value of Vietnam's medicinal plant resources.

ONGOING PROJECTS

1. Role: Member

• Project title: Searching for active compouds possess inhibitory properties against the Covid-19 virus from Phyllanthus acidus and Phyllanthus emblica
• Funding: NAFOSTED, Grant No. 108.05-2023.35
• Budget: VND 1.1 billion (approx. USD 42,000)
• Duration: 2024-2027

• Project title: Screening of Compounds with  alpha-glucosidase inhibitory, anti-inflammatory, and cytotoxic activities of two Artocarpus species: In vitro, in vivo, and in silico studies
• Funding: NAFOSTED, Grant No. 108.05-2025.161
• Budget: VND 1.79 billion (approx. USD 68,000)
• Duration: 2025-2028

COMPLETED PROẸCTS

Provincial/Municipal Level
Research on AChE-inhibiting compounds for the treatment of dementia using a combination of machine learning (ML) models, molecular dynamics simulations, and in vitro assays, Department of Science and Technology of Ho Chi Minh City, completed 9/2025

Enterprise Level
Computational study on the AChE inhibitory potential of compounds extracted from neem seed oil, AOTA International Joint Stock Company, completed 7/2024

Postdoc:

Dr. Truong Ngoc Hung – Research topic: New chalcone-zerumbone hybrids: Synthesis, in vitro anticancer activity and molecular docking study

Outstanding publications

1. Ayandokun, T. F., Le, D. T. K., & Chavasiri, W. (2026). Design, synthesis, in vitro, and in silico enzymatic evaluations of new chrysin sulfonohydrazide derivatives as potent α-glucosidase inhibitors. ACS Omega, 11(29), 43921–43930. https://doi.org/1021/acsomega.6c03656
2. Le, T. K. D., Ho, T. T. V., Duong, T. H., Nguyen, N. H., Nguyen, T. H. T., Nguyen, T. P., Vo, T. P. G., Rungrotmongkol, T., Aonbangkhen, C., & Tran, T. M. D. (2026). Bioactive metabolites from the cultured lichen mycobionts of Astrothelium straminicolor and Nigrovothelium inspersotropicum. Planta Medica. https://doi.org/10.1055/a-2855-3261
3. Nguyen, A. H., Do, A. T., Nguyen, N. L., Pham, M. Q., Ngo, S. T., & Le, T. K. D. (2026). Searching for potential xanthine oxidase inhibitors from Vietnamese herb plants via computational studies. Computational Biology and Chemistry, 120, 108763. https://doi.org/1016/j.compbiolchem.2025.108763
4. Le, T. K. D., Ene, F., Duong, T. H., Mulya, F., & Chavasiri, W. (2025). Insights into the inhibitory activity and mechanism of natural compounds from Rhinacanthus nasutus on α-glucosidase through kinetic, molecular docking, and molecular dynamics studies. Journal of Molecular Structure, 1322, 140527. https://doi.org/1016/j.molstruc.2024.140527
5. Le, T. K. D., Hioki, Y., Duong, T. H., Kita, M., & Chavasiri, W. (2024). Globunoids A–D, undescribed bichalconoid and biflavanoids with α-glucosidase and α-amylase inhibitory activities from Knema globularia Phytochemistry, 221, 114066. https://doi.org/10.1016/j.phytochem.2024.114066

Participation in organising scientific conferences and workshops

• Secretary of the International Conference on Advanced Materials and Sustainable Development (iCAMSD 2026)