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Molecular Diversity|July 30, 2026
Synthesis and biological evaluation of Phorbazole D analogues identify IO-5a as a promoter of hUC-MSC chondrogenic differentiationAi-Zhu Wang, Xiao-Mei Liu, Li-Ming Zhang, et al.
Molecular Diversity|July 23, 2026
From structural features to mouse acute intraperitoneal toxicity prediction: a triple computational toxicology approach for safety assessment of flavonoidsYichen Yang, Na Zhang, Ting Ren, et al.
Molecular Diversity|July 23, 2026
Design, synthesis and anti-glioblastoma multiforme activity of N-methoxy-2-(pyrimidin-4-ylamino)benzamide derivatives as focal adhesion kinase inhibitorsYang Chen, Ting Wu, Haolin Yang, et al.
Molecular Diversity|August 28, 2026
Computational discovery of HIF-1α/VHL protein-protein interaction inhibitors for hypoxic cell protectionBinglin Huang, Bijuan Lin, Xiao Chen, et al.
Molecular Diversity|August 28, 2026
Interpretable QSAR modelling for PPAR-γ agonist prediction by integrating a stacking strategy, docking, and MD simulationsPhasit Charoenkwan, Ittipat Meewan, Nalini Schaduangrat, et al.
Molecular Diversity|September 4, 2026
Computational discovery and dynamic profiling of dual acetylcholinesterase and monoacylglycerol lipase inhibitors for Alzheimer's diseaseThe-Huan Tran, Thai-Son Tran, Thanh-Dao Tran
Molecular Diversity|September 6, 2026
PFOS exposure is linked to immune-metabolic disruption in MASLD: integrated population, computational, and experimental evidenceXulei Zuo, Shiyi Tan, Xiaoyu Hou, et al.
Molecular Diversity|July 23, 2026
A magnetically recoverable MOF-derived nanocatalyst for the efficient synthesis of organic heterocycles with pharmaceutical and agricultural propertiesYanhe Chen, Yuehua Bai, Mostafa Habibi, et al.
Molecular Diversity|August 7, 2026
ARG128-associated recognition of nobiletin by BACE1 revealed by triplicate molecular dynamics, MM-GBSA, and residue-level decompositionZihan Wang, Jing Chen
Molecular Diversity|August 7, 2026
Machine learning-guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysisHamza Age Daudo, Emmanuel Silva Marinho, Victor Moreira de Oliveira, et al.
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