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.

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 Single crystal X-ray structural and Hirshfeld surface analysis dataset for some isobutyl-1,2,6-triaryl-4-(arylamino)-1,2,5,6-tetrahydropyridine-3-carboxylates

Data in Brief ◽  
2021 ◽  
pp. 106850
Author(s):  
Chandran Udhaya Kumar ◽  
Poyyamozhi Surendar Anand ◽  
Annamalai Sethukumar ◽  
Kuppusamy Krishnasamy ◽  
Sivakolunthu Senthan ◽  
...  
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray

scholarly journals Single crystal X-ray diffraction, Hirshfeld surface analysis and DFT studies of Bis(L-Serinium) oxalate dihydrate (BLSOD)

2021 ◽  
Vol 2070 (1) ◽  
pp. 012099
Author(s):  
S Ilakkiyaselvi ◽  
A Sinthiya
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nlo Property ◽  
Oxalate Dihydrate

Abstract Bis(L-serinium) oxalate dihydrate (BLSOD) crystals synthesized and structure derived from single crystal x-ray diffraction analysis and compared with early reported BLSOD. Compared to the reported structure the present structure has two new C-H…O hydrogen bonding. The hydrogen bonding interactions of O•••H (69.6%), H•••H (24%), C•••H (2.7%), C•••O (1.6%) and 0•••0 (2.1%), are derived from the Hirshfeld surface analysis. The grown crystals characterized by Fourier Transform Infrared (FTIR) and Ultraviolet (UV) spectrum. The optimized structure, HOMO-LUMO, NBO and NLO properties of BLSOD were calculated and compared with early reported BLSOD structure using B3LYP method with 6-31G basis set as provided with Gaussian 5.0 software. The DFT theoretical calculation indicates the new change in the bonding interaction improved the NLO property compared to early reported structure of BLSOD. This may be due to the change in the molecular orientation.

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