Artificial Intelligence and Computer-Aided Design: Molecular Simulation Technology in Exploring Bioactive Compounds for Health Promotion
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Bioactives and Nutraceuticals".
Deadline for manuscript submissions: 20 February 2026 | Viewed by 1913
Special Issue Editor
Interests: food science; phytochemicals; nutraceuticals; pharmaceuticals; functional foods; molecular nutrition; cell biology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
With the promotion of interdisciplinary theory, molecular simulation technology (MST) has evolved beyond its initial application in computer-aided drug design. The use of MST now extends to various areas focused on health benefits, including pharmacology, phytomedicine, ethnopharmacology, molecular nutrition, and ethnopharmacology, where it has attained an indispensable position in research concerning bioactive compounds and health promotion.
As an emerging research technique, MST is utilized to explore the interaction mechanisms and structure–activity relationships between bioactive compounds and human curing protein targets and between bioactive compounds and the environment. MST overcomes the limitations of traditional in vitro experimental methods, such as UV–vis spectroscopy, fluorescence spectroscopy, and electrochemical methods, which cannot directly display atomic-level interactions. MST includes molecular docking, molecular dynamics simulations, and quantum mechanics, enabling the precise and intuitive prediction of atomic-level bonding modes and revealing the details of mechanisms that are challenging to uncover through in vitro models.
Because of its ability to surpass the limitations of aimlessness, time-consuming processes and laborious scientific experiments, researchers are increasingly embracing MST to first conduct their research and later validate the simulated results. This Special Issue aims to compile the latest research and reviews about applying molecular MST in pharmacology, phytomedicine, ethnopharmacology, nutrition, food sciences, etc.
Prof. Dr. Baojun Xu
Guest Editor
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Keywords
- molecular simulation
- bioactive compounds
- molecular docking
- molecular dynamics
- quantum mechanics
- functional mechanisms
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