Please use this identifier to cite or link to this item: https://hdl.handle.net/10321/3428
Title: Crystallography, in silico studies, and In vitro antifungal studies of 2,4,5 trisubstituted 1,2,3-triazole analogues
Authors: Venugopala, Katharigatta N.
Khedr, Mohammed A.
Girish, Yarabahally R. 
Bhandary, Subhrajyoti 
Chopra, Deepak
Morsy, Mohamed A. 
Aldhubiab, Bandar E.
Deb, Pran Kishore 
Attimarad, Mahesh 
Nair, Anroop B. 
Sreeharsha, Nagaraja 
V, Rashmi 
Kandeel, Mahmoud 
Akrawi, Sabah H. 
Reddy M B, Madhusudana 
Shashikanth, Sheena 
Alwassil, Osama I. 
Mohanlall, Viresh
Keywords: 2,4,5 trisubstituted 1,2,3-triazoles;Antifungal activity;Single-crystal X-ray diffraction;Minimum inhibitory concentration;Molecular docking;Dynamic studies
Issue Date: 20-Jun-2020
Publisher: MDPI AG
Source: Venugopala, K.N., et.al. 2000. Crystallography, in silico studies, and In vitro antifungal studies of 2,4,5 trisubstituted 1,2,3-triazole analogues. Antibiotics. 9(6): 350-350. Available: doi:10.3390/antibiotics9060350
Journal: Antibiotics. Vol. 9, Issue 6 
Abstract: 
A series of 2,4,5 trisubstituted-1,2,3-triazole analogues have been screened for their antifungal activity against five fungal strains, Candida parapsilosis, Candida albicans, Candida tropicalis, Aspergillus niger, and Trichophyton rubrum, via a 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT) microdilution assay. Compounds GKV10, GKV11, and GKV15 emerged as promising antifungal agents against all the fungal strains used in the current study. One of the highly active antifungal compounds, GKV10, was selected for a single-crystal X-ray diffraction analysis to unequivocally establish its molecular structure, conformation, and to understand the presence of different intermolecular interactions in its crystal lattice. A cooperative synergy of the C-H···O, C-H···N, C-H···S, C-H···π, and π···π intermolecular interactions was present in the crystal structure, which contributed towards the overall stabilization of the lattice. A molecular docking study was conducted for all the test compounds against Candida albicans lanosterol-14α-demethylase (pdb = 5 tzl). The binding stability of the highly promising antifungal test compound, GKV15, from the series was then evaluated by molecular dynamics studies.
URI: http://hdl.handle.net/10321/3428
ISSN: 2079-6382 (Online)
DOI: 10.3390/antibiotics9060350
Appears in Collections:Research Publications (Applied Sciences)

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