biostudies-literatureUnknown15(1)Sharma AA series of 5-(substituted benzylidene) thiazolidine-2,4-dione and coumarin hybrids (I-1 to I-16) were designed and synthesized to explore key structural requirements for effective α-glucosidase inhibitors. Molecular docking studies were conducted to investigate their interactions with various targets, including DPP-4, α-glucosidase, α-amylase, and PPAR-γ. The docking scores and binding energies indicated that Compound I-1 emerged as the optimal scaffold for drug design, excluding α-amylase. Compound I-1 was synthesized based on the insights gained from molecular docking and simulations, which helped predict interactions and identify critical structural features. Pharmacokinetic properties were evaluated through drug-likeness and ADMET studies. Additionally, density functional theory (DFT)Scientific reports4302https://www.ebi.ac.uk/biostudies/studies/S-EPMC11794853biostudies-literatureCADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent.PMC11794853Bedi PMSRana RMeghaKumar NDhir MKaur SSharma ASingh JVGulati HKNarang AKhanna APoojaJyotifalseCADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent.A series of 5-(substituted benzylidene) thiazolidine-2,4-dione and coumarin hybrids (I-1 to I-16) were designed and synthesized to explore key structural requirements for effective α-glucosidase inhibitors. Molecular docking studies were conducted to investigate their interactions with various targets, including DPP-4, α-glucosidase, α-amylase, and PPAR-γ. The docking scores and binding energies indicated that Compound I-1 emerged as the optimal scaffold for drug design, excluding α-amylase. Compound I-1 was synthesized based on the insights gained from molecular docking and simulations, which helped predict interactions and identify critical structural features. Pharmacokinetic properties were evaluated through drug-likeness and ADMET studies. Additionally, density functional theory (DFT)2025-01-01T00:00:00Z2025 Feb2026-06-02T16:11:46.348Z2025-04-04T07:26:34.799ZS-EPMC117948533990526910.1038/s41598-025-88944-y