Mini reviews in medicinal chemistry · 2026
1,2,3-Triazole-Based Hybrids as Emerging Therapeutic Agents: Advances in Drug Design, Computational Studies, and Biological Applications.
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Khan Mausin, Ajmal Mohammad, Shanthi Nithya, Mahato Arun Kumar
Аннотация
INTRODUCTION: The 1,2,3-triazole scaffold is a privileged heterocyclic motif in medicinal chemistry owing to its chemical stability, click-chemistry accessibility, and broad biological activity. This review examines advances in 1,2,3-triazole-based hybrids, emphasizing antitubercular activity against drug-sensitive and drug-resistant Mycobacterium tuberculosis, as well as applications in cancer, diabetes, and drug-resistant bacterial infections. Attention is given to structure-activity relationships and computational drug-design approaches.
METHODS: Recent literature on the design, synthesis, biological evaluation, and mechanisms of 1,2,3- triazole hybrids was assessed. Molecular hybridization, biological targets, SAR trends, molecular docking, molecular dynamics simulations, and ADMET analysis were evaluated alongside experimental findings.
RESULTS: Triazole hybrids demonstrated activity across all four therapeutic areas. Antitubercular derivatives targeted InhA, DprE1, CYP51, and ATP synthase, whereas anticancer compounds modulated EGFR, VEGFR2, Bcl-2, carbonic anhydrases, and tubulin. Antidiabetic derivatives mainly inhibited α-glucosidase and α-amylase, while antibacterial hybrids targeted DNA gyrase and bacterial ribosomal machinery. Compounds 7, 24, 33, and 37 showed strong activity. Computational studies supported experimental findings by identifying ligand-target interactions and guiding lead optimization.
DISCUSSION: SAR analysis indicates that pharmacophore hybridization, electronic and lipophilic substituents, aromatic or fused heterocycles, and hydrogen-bond-forming groups strongly influence biological potency. However, differences in assay conditions and limited correlation between docking scores and experimental activity highlight the need for standardized evaluation.
CONCLUSION: 1,2,3-Triazole hybrids represent a versatile platform for drug discovery. Future research should prioritize SAR optimization, target validation, in vivo and pharmacokinetic studies, toxicity assessment, and the integration of artificial intelligence with structure-based design to accelerate the development of therapeutics.
METHODS: Recent literature on the design, synthesis, biological evaluation, and mechanisms of 1,2,3- triazole hybrids was assessed. Molecular hybridization, biological targets, SAR trends, molecular docking, molecular dynamics simulations, and ADMET analysis were evaluated alongside experimental findings.
RESULTS: Triazole hybrids demonstrated activity across all four therapeutic areas. Antitubercular derivatives targeted InhA, DprE1, CYP51, and ATP synthase, whereas anticancer compounds modulated EGFR, VEGFR2, Bcl-2, carbonic anhydrases, and tubulin. Antidiabetic derivatives mainly inhibited α-glucosidase and α-amylase, while antibacterial hybrids targeted DNA gyrase and bacterial ribosomal machinery. Compounds 7, 24, 33, and 37 showed strong activity. Computational studies supported experimental findings by identifying ligand-target interactions and guiding lead optimization.
DISCUSSION: SAR analysis indicates that pharmacophore hybridization, electronic and lipophilic substituents, aromatic or fused heterocycles, and hydrogen-bond-forming groups strongly influence biological potency. However, differences in assay conditions and limited correlation between docking scores and experimental activity highlight the need for standardized evaluation.
CONCLUSION: 1,2,3-Triazole hybrids represent a versatile platform for drug discovery. Future research should prioritize SAR optimization, target validation, in vivo and pharmacokinetic studies, toxicity assessment, and the integration of artificial intelligence with structure-based design to accelerate the development of therapeutics.