{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(1)"],"submitter":["Sharma A"],"pubmed_abstract":["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)"],"journal":["Scientific reports"],"pagination":["4302"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11794853"],"repository":["biostudies-literature"],"pubmed_title":["CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent."],"pmcid":["PMC11794853"],"pubmed_authors":["Bedi PMS","Rana R","Megha","Kumar N","Dhir M","Kaur S","Sharma A","Singh JV","Gulati HK","Narang A","Khanna A","Pooja","Jyoti"],"additional_accession":[]},"is_claimable":false,"name":"CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent.","description":"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)","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Feb","modification":"2026-06-02T16:11:46.348Z","creation":"2025-04-04T07:26:34.799Z"},"accession":"S-EPMC11794853","cross_references":{"pubmed":["39905269"],"doi":["10.1038/s41598-025-88944-y"]}}