Volume 8 ; Issue 1 ; in Month : Jan-June (2025) Article No : 158
Nagavalli D, Abirami G, Cheran V, et al.

Abstract

This study aims to perform molecular docking of various miconazole derivatives against antifungal proteins (8VLK and 4UYL) using ArgusLab and AutoDock. Additionally, MolInspiration software is utilized to predict the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of these compounds. Azole derivatives are well-known antifungal agents that function by inhibiting ergosterol synthesis in the fungal cell membrane. Fifty miconazole derivatives have been identified using ChemSketch software, and their novelty has been confirmed through PubChem, ensuring that these compounds do not already exist. The study compares the binding energy of these derivatives with that of the original miconazole drug to identify potential candidates with lower energy, reduced toxicity, or enhanced antifungal potency.

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