Synthesis, Single Crystal X-ray Structure, DFT Computations, Hirshfeld Surface Analysis and Molecular Docking Simulations on ({[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino}oxy)(furan-2-yl)methanone: A New Antifungal Agent

Crystals

S.V. Aswathy¹  I. Hubert Joe¹  HazemA. Ghabbour²  MohamedI. Attia³  ReemI. Al-Wabli³  AlwahR. Al-Ghamdi³  MohamedH. Al-Agamy⁴ 

[1] Center for Molecular BiophysicsResearch, Mar Ivanios College, Nalanchira, Thiruvanthapuram 695015, India;Department of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt;Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia;Department of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia;

关键词: crystal structure;    imidazole;    benzodioxole;    ester;    DFT;   

DOI  :  10.3390/cryst9010025

来源: DOAJ

【 摘 要 】

The development of drug-resistance and high morbidity rates due to life-threatening fungal infections account for a major global health problem. A new antifungal imidazole-based oximino ester 5 has been prepared and characterized with the aid of different spectroscopic tools. Single crystal X-ray analysis doubtlessly identified the (E)-configuration of the imine fragment of the title compound. Compound 5, C18H15N3O5, was crystallized in the monoclinic, P21/c, a = 10.4067 (5) Å, b = 6.8534 (3) Å, c = 23.2437 (12) Å, β = 94.627 (2)°, V = 1652.37 (14) Å3, Z = 4. Spectral and electronic features of compound 5 have been thoroughly explored with the aid of density function theory (DFT) simulations and the data were compared with the experimental results. In addition, Hirshfeld surface analysis and molecular docking simulations were executed on the target compound. Molecular docking results are fairly consistent with the experimental in vitro antifungal potential of the oximino ester 5.

【 授权许可】

Unknown