In silico investigation and molecular docking study of 1,2,4-triazole derivatives for antifungal activity

Dighe, Amol Sopanrao and Bankar, Rohit Dadabhau and Bangar, Viraj Bhagwat (2025) In silico investigation and molecular docking study of 1,2,4-triazole derivatives for antifungal activity. International Journal of Science and Research Archive, 14 (3). pp. 1282-1290. ISSN 2582-8185

The development of novel antifungal agents is therefore urgently needed. Many fungicidal treatments have become ineffective due to development of resistance, a range of undesirable effects, and excess toxicity. Hence, the need to synthesize and develop some sort of new antifungal drugs. 1,2,4-triazole is one of the most important pharmacophore systems of five-membered heterocycles. The nitro-containing heterocycle demonstrated a potential antifungal activity in its structure-activity relationship (SAR). A wide variety of classes of antifungal agents contain the 1,2,4-triazole core as part of their nucleus. Due to their strongest and broad spectrum activity, triazoles are clinically important moieties. The purpose of this article is to review the advances in the synthesis and SAR of 1,2,4-triazole as a potential fungicide.