scholarly journals (2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(2-chlorophenyl)hydrazine carboxamide: Synthesis, X-ray Structure, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking and Antifungal Profile

Crystals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 82 ◽  
Author(s):  
Reem Al-Wabli ◽  
Alwah Al-Ghamdi ◽  
Suchindra Aswathy ◽  
Hazem Ghabbour ◽  
Mohamed Al-Agamy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Density Functional ◽  
Fungal Infections ◽  
Immune Deficiency Syndrome ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Title Molecule

Life-threatening fungal infections accounts for a major global health burden especially for individuals suffering from cancer, acquired immune deficiency syndrome (AIDS), or autoimmune diseases. (2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(2-chlorophenyl)hydrazinecarboxamide has been synthesized and characterized using various spectroscopic tools to be evaluated as a new antifungal agent. The (E)-configuration of the imine moiety of the title molecule has been unequivocally identified with the aid of single crystal X-ray analysis. The molecular structure of compound 4 was crystallized in the monoclinic, P21/c, a = 8.7780 (6) Å, b = 20.5417 (15) Å, c = 11.0793 (9) Å, β = 100.774 (2)°, V = 1962.5 (3) Å3, and Z = 4. Density functional theory computations have thoroughly explored the electronic characteristics of the title molecule. Moreover, molecular docking studies and Hirshfeld surface analysis were also executed on the title compound 4. The in vitro antifungal potential of the target compound was examined against four different fungal strains.

scholarly journals 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 ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 25 ◽  
Author(s):  
Reem I. Al-Wabli ◽  
Alwah R. Al-Ghamdi ◽  
S. V. Aswathy ◽  
Hazem A. Ghabbour ◽  
Mohamed H. Al-Agamy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Single Crystal ◽  
Surface Analysis ◽  
Fungal Infections ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
High Morbidity ◽  
X Ray ◽  
Docking Simulations

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.

Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7802-7814 ◽  
Author(s):  
Alberto Ruiz ◽  
Hiram Pérez ◽  
Cercis Morera-Boado ◽  
Luis Almagro ◽  
Cecilia C. P. da Silva ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Surface Analysis ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Conformational Study ◽  
X Ray ◽  
Steroid Derivative

Structural and conformational study of a new steroid derivative using X-ray and density functional calculations.

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