MOLECULAR DOCKING AND ADMET-BASED SCREENING OF NOVEL 1, 2, 4-TRIAZOLE DERIVATIVES FOR ANTIFUNGAL DRUG DEVELOPMENT
Bhavna Dnyaneshwar Mahajan, Sonali Dilip Pawar, Utkarsh Ravindra Mandage*, Vivek Abhiman Patil, Komal Nishikant Khillare
ABSTRACT
Fungal infections remain a major health concern due to increasing resistance against existing antifungal agents. In this review, novel 1,2,4-triazole derivatives were synthesized and evaluated for their antifungal potential using in silico molecular docking and ADMET predictions. Docking studies revealed strong binding affinities of several compounds toward fungal target proteins, comparable or superior to standard azole drugs. Pharmacokinetic profiling showed good oral bioavailability, compliance with Lipinski’s rule, acceptable solubility, and high gastrointestinal absorption. Toxicity predictions indicated low risks of mutagenicity, carcinogenicity and hepatotoxicity with minimal inhibition of major CYP450 enzymes, suggesting a low potential for drug-drug interactions. Overall, the findings highlight the therapeutic promise of these synthesized triazole derivatives and warrant further invitro and in vivo evaluation of antifungal drug development.
Keywords: Fungal infections remain a major health concern due to increasing resistance against existing antifungal agents.
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