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Molecular Diversity|June 23, 2026
Multi-omics investigation of per- and polyfluoroalkyl substances in lung adenocarcinoma: comprehensive network toxicology, machine learning and molecular docking experimentsChunhong Li, Xin Zeng, Yuhua Mao, et al.
Molecular Diversity|June 28, 2026
Electrochemical thioester synthesis enabled by phosphine promotion from carboxylic acids and disulfidesHong Zeng, Ming-Qiu-Hao Fu, Zhi Guan, et al.
Molecular Diversity|June 28, 2026
Candimine as a natural scaffold for targeting squalene synthetase in Trypanosoma cruzi: insights from computational studiesAntonio Viayna, Javier E Ortiz, Frederick Schosinsky, et al.
Molecular Diversity|June 28, 2026
Benchmarking docking and ML re-scoring screening performance for KRAS G12D in pancreatic cancerAhmed R Elaraby, Mai I Shahin, Mahmoud M Elaasser, et al.
Molecular Diversity|May 29, 2026
Rational design of triazole tyrosinase inhibitors via integrated free energy calculationsNathália Luiza Oliveira Costa, Cláudio Nahum Alves, Lucas Sousa Martins, et al.
Molecular Diversity|June 4, 2026
Acetylcholinesterase inhibitory activity of phthalimide derivatives as anti-alzheimer agents: QSAR, ARKA, Hybrid ARKA-RASAR, virtual screening, molecular docking and ADMET studiesShubhanshu Shukla, Jitesh Pradhan, Nikita Chhabra, et al.
Molecular Diversity|June 4, 2026
In silico discovery of natural compounds from Vietnamese essential oils database with target binding to cancer-related proteinsThang Truong Le, Chau Dao Minh Huynh, Nam Hoang Phan, et al.
Molecular Diversity|June 4, 2026
Structural disruption of VKORC1 by resistance mutations reveals a conserved hydrophobic pattern essential for warfarin binding: insights from molecular dynamics analysesNolan Chatron, Sionfoungo Daouda Soro, Etienne Benoit, et al.
Molecular Diversity|May 19, 2026
Design, synthesis, anticancer estimation, and computational studies of novel benzochromenoimidazopyrimidines as CDK-2 inhibitors and apoptosis stimulatorsFatma G Abdulrahman, Marwa T Sarg, Yasmin S Sheta, et al.
Molecular Diversity|May 3, 2026
Design, synthesis, in silico and in vitro anti-breast cancer evaluation of novel indole-isoxazole/isoxazoline hybrids as ERα inhibitorsAgnidipta Das, Vishakha, Tushar Midha, et al.
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