Description
Title: 2,4,5 Trisubstituted 1,2,3-Triazole Analogues: Crystallography, in Silico Studies, and In Vitro Antifungal Studies
Abstract: Using a 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT) microdilution assay, a series of 2,4,5 trisubstituted-1,2,3-triazole analogues were tested for their antifungal activity against five different fungi: Candida parapsilosis, Candida albicans, Candida tropicalis, Aspergillus niger, and Against all of the fungi strains used in the current study, the compounds GKV10, GKV11, and GKV15 showed promise as antifungal agents. A single-crystal X-ray diffraction analysis of GKV10, one of the highly effective antifungal compounds, was chosen to clearly establish its molecular structure, conformation, and to comprehend the presence of various intermolecular interactions in its crystal lattice. The crystal structure contained a cooperative synergy of the C-HO, C-HN, C-HS, C-H, and intermolecular interactions, which helped to stabilize the lattice as a whole. All of the test compounds were molecularly docked against Candida albicanslanosterol-14-demethylase (pdb = 5 tzl). The highly promising antifungal test compound GKV15 from the series was then evaluated for binding stability using molecular dynamics studies.
Keywords: 2,4,5 trisubstituted 1,2,3-triazoles; antifungal activity; single-crystal X-ray diffraction; minimum inhibitory concentration; molecular docking; dynamic studies
Paper Quality: SCOPUS / Web of Science Level Research Paper
Subject: Antibiotics
Writer Experience: 20+ Years
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