ArticlePharmaceuticals (Basel, Switzerland)2024
Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADMET, and Molecular Dynamics Investigations.
Article in Pharmaceuticals (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 27 citations in OpenAlex.
- In Vitro Experimental and Computational Studies of the Vasorelaxant Effects of Quinazolin-4(3Current issues in molecular biology · 2026Article
- Exploring the α-Glucosidase Inhibitory Activity of Bioactive Compounds fromInternational journal of molecular sciences · 2026Article
- Design, Synthesis, and Evaluation of Pyrrole-Based Selective MAO-B Inhibitors with Additional AChE Inhibitory and Neuroprotective Properties Identified via Virtual Screening.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Dual α-amylase and α-glucosidase inhibition by 1,2,4-triazole derivatives for diabetes treatment.Scientific reports · 2025Article
- Computational Approaches for Multitarget Drug Design in Alzheimer's Disease: A Comprehensive Review.Current medicinal chemistry · 2025Review
- An In Silico Study Based on QSAR and Molecular Docking and Molecular Dynamics Simulation for the Discovery of Novel Potent Inhibitor against AChE.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Studies on curcumin-glucoside in the prevention of alpha-synuclein aggregation.Journal of Alzheimer's disease reportsArticle
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Authors and funding
7 authors at 2 institutions in 2 countries.
Funding
Abstract
In response to the increasing prevalence of diabetes mellitus and the limitations associated with the current treatments, there is a growing need to develop novel medications for this disease. This study is focused on creating new compounds that exhibit a strong inhibition of alpha-glucosidase, which is a pivotal enzyme in diabetes control. A set of 33 triazole derivatives underwent an extensive QSAR analysis, aiming to identify the key factors influencing their inhibitory activity against α-glucosidase. Using the multiple linear regression (MLR) model, seven promising compounds were designed as potential drugs. Molecular docking and dynamics simulations were employed to shed light on the mode of interaction between the ligands and the target, and the stability of the obtained complexes. Furthermore, the pharmacokinetic properties of the designed compounds were assessed to predict their behavior in the human body. The binding free energy was also calculated using MMGBSA method and revealed favorable thermodynamic properties. The results highlighted three novel compounds with high biological activity, strong binding affinity to the target enzyme, and suitability for oral administration. These results offer interesting prospects for the development of effective and well-tolerated medications against diabetes mellitus.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.