Screening of Novel 1,2,4-triazine Clubbed 1,2,3-triazole Derivatives as Α-glucosidase Inhibitors: In Silico Study

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dc.contributor.authorChaturvedi, Neha
dc.contributor.authorBhattacharya, Sushanta
dc.contributor.authorAsati, Vivek
dc.contributor.authorChtita, Samir
dc.contributor.authorKaya, Savaş
dc.contributor.authorAlmehizia, Abdulrahman A.
dc.contributor.authorDubey, Raghvendra
dc.date.accessioned2025-05-04T16:41:56Z
dc.date.available2025-05-04T16:41:56Z
dc.date.issued2025
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIntroduction: A new set of 1,2,4-triazine combined 1, 2, 3-triazole hybrids were designed computationally for predicting anti-diabetic potential. All the derivatives taken for study exhibited excellent anti-diabetic potential with significant IC50 values. Methods: The present research includes the development of pharmacophore models, 3D QSAR, virtual screening, molecular docking, and evaluation of models based on certain criteria. The DHRRR_1 showed the best pharmacophore model with a survival score of 5.9937. The 3D QSAR analysis developed a model with the values of R2 = 0.9714 and Q2 = 0.7202. The binding pose and affinity of the most potent compound, 10c, in the active site of α-glucosidase was investigated using in-silico molecular docking analysis. Results: It was observed that compound 10c demonstrated promising binding affinity with a score of -8.078 kcal/mol and exhibited binding interaction with the essential amino acids ASN301 and LEU227. There were five compounds (1-5) that showed significant binding affinity towards the target comprising active amino acids (ASH202, ASP333 and VAL335). The molecular dynamic study showed the stability of ligand-protein binding interactions. Conclusion: The results of the present investigation can accelerate the optimization and reformation of the latest anti-diabetic agents that target the α-glucosidase. © 2025 Bentham Science Publishers.
dc.description.sponsorshipKing Saud University, KSU, (RSPD2024R852)
dc.description.sponsorshipKing Saud University, KSU
dc.identifier.doi10.2174/0115701808350303241230081711
dc.identifier.issn1570-1808
dc.identifier.scopus2-s2.0-105001715454
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.2174/0115701808350303241230081711
dc.identifier.urihttps://hdl.handle.net/20.500.12418/34989
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherBentham Science Publishers
dc.relation.ispartofLetters in Drug Design and Discovery
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20250504
dc.subjectAnti-diabetic
dc.subjectatom-based QSAR
dc.subjectdocking
dc.subjectpharmacophore
dc.subjecttriazole
dc.titleScreening of Novel 1,2,4-triazine Clubbed 1,2,3-triazole Derivatives as Α-glucosidase Inhibitors: In Silico Study
dc.typeArticle

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