Pharmacological potential and in silico studies of triazole derivatives: A comprehensive review
Bilal Ahmad Dar, Ajmal R. Bhat, Sumeer Ahmed, Fayaz Ahmad Sheikh, Joazaizulfazli Jamalis, Sarkar MA Kawsar, Shabir A. Sheikh, R. C. Patil, Ahmed Abu‐Rayyan
Abstract
The emergence of drug-resistant infections and complex diseases such as cancer has intensified the demand for novel and effective therapeutic agents. Triazole derivatives, particularly the 1,2,3- and 1,2,4-triazole scaffolds, have significant attention due to their diverse biological activities, including anticancer, antibacterial, antiviral, anti-inflammatory, and anticonvulsant effects. In silico studies further support their pharmacological potential, revealing strong binding affinities to key biological targets such as tyrosine kinases and cytochrome P450 enzymes. Their unique heterocyclic structures enable selective interaction with biological targets, making them promising candidates in modern drug development. Recent advancements in synthetic methodologies, especially microwave-assisted techniques have revolutionized the synthesis of highly functionalized triazoles by offering eco-friendly, rapid, and efficient processes under mild conditions. This review highlights recent progress in the synthesis, structure-activity relationships, and pharmacological potential of triazole derivatives. Special emphasis is placed on their multi-target actions and their potential to address key challenges such as drug resistance and poor target selectivity. The findings underscore the crucial role of triazole-based compounds in advancing next-generation therapeutics for cancer and neurological disorders.