Synthesis, crystal structure, Hirshfeld surface analysis, and DFT calculations of new 1-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-6-methoxy-1H-benzimidazol-2(3H)-one

Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

10.1016/j.molstruc.2021.130004 ◽

2021 ◽

Vol 1232 ◽

pp. 130004

Author(s):

Nadeem Abad ◽

Hamdi Hamid Sallam ◽

Fares Hezam Al-Ostoot ◽

Hussien Ahmed Khamees ◽

Sultan A. Al-horaibi ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Cancer Drug ◽

Anti Cancer

A new complex of Zinc (II) with sulfamethoxazole ligand: Synthesis, crystal structure, Hirshfeld surface analysis, thermal properties, DFT calculations and antibacterial/antifungal activities

10.1016/j.molstruc.2021.130903 ◽

2021 ◽

pp. 130903

Author(s):

Imane Habila ◽

Mouna Saoudi ◽

Fadila Berrah ◽

Belkacem Benmerad ◽

Mhamed Boudraa ◽

...

Keyword(s):

Crystal Structure ◽

Thermal Properties ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Antifungal Activities ◽

Ligand Synthesis

Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N’-[(E)-thiophen-2-ylmethylidene]benzohydrazide

10.1016/j.molstruc.2019.127654 ◽

2020 ◽

Vol 1205 ◽

pp. 127654 ◽

Cited By ~ 7

Author(s):

Mustafa R. Albayati ◽

Sevgi Kansız ◽

Necmi Dege ◽

Savaş Kaya ◽

Riadh Marzouki ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, molecular docking studies and DFT calculations, and antioxidant activity of 2-oxo-1,2-dihydroquinoline-4-carboxylate derivatives

10.1016/j.molstruc.2019.03.103 ◽

2019 ◽

Vol 1188 ◽

pp. 255-268 ◽

Cited By ~ 11

Author(s):

Yassir Filali Baba ◽

Yusuf Sert ◽

Youssef Kandri Rodi ◽

Sonia Hayani ◽

Joel T. Mague ◽

...

Keyword(s):

Crystal Structure ◽

Antioxidant Activity ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Hirshfeld Surface ◽

Molecular Docking Studies

Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of NAMPT

Chemical Data Collections ◽

10.1016/j.cdc.2019.100262 ◽

2019 ◽

Vol 23 ◽

pp. 100262

Author(s):

M. Venkateshan ◽

R. Vishnu Priya ◽

M. Muthu ◽

J. Suresh ◽

R. Ranjith Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Pyridine Derivatives ◽

Molecular Docking Studies ◽

Potential Inhibitors

Synthesis, Characterization, Crystal structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester: Hirshfeld surface analysis and DFT calculations

Egyptian Journal of Chemistry ◽

10.21608/ejchem.2021.88473.4256 ◽

2021 ◽

Vol 0 (0) ◽

pp. 0-0

Author(s):

D. Parthasarathi ◽

M. Syed Ali Padusha ◽

S. Suganya ◽

P. Kumaradhas ◽

Ayyiliath M. Sajith ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Dicarboxylic Acid ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Diethyl Ester

Structural diversity of copper(II) complexes with three dimensional network: Crystal structure, Hirshfeld surface analysis, DFT calculations and catalytic activity

Polyhedron ◽

10.1016/j.poly.2021.115633 ◽

2021 ◽

pp. 115633

Author(s):

Dinesh Kumhar ◽

Ram N. Patel ◽

Satish K. Patel ◽

Abhay K. Patel ◽

Neetu Patel ◽

...

Keyword(s):

Crystal Structure ◽

Catalytic Activity ◽

Dft Calculations ◽

Surface Analysis ◽

Three Dimensional ◽

Structural Diversity ◽

Hirshfeld Surface ◽

Dimensional Network

Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate

10.1016/j.molstruc.2017.09.074 ◽

2018 ◽

Vol 1152 ◽

pp. 154-162 ◽

Cited By ~ 8

Author(s):

Youness El Bakri ◽

El Hassane Anouar ◽

Youssef Ramli ◽

El Mokhtar Essassi ◽

Joel T. Mague

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

Assembly and weak interactions in the crystal structure of 2-amino-4-(3-bromophenyl)-1,3,5-triazinobenzimidazolium chloride studied by X-ray diffraction, vibrational spectroscopy, Hirshfeld surface analysis and DFT calculations

10.1016/j.molstruc.2018.11.054 ◽

2019 ◽

Vol 1179 ◽

pp. 678-684 ◽

Cited By ~ 1

Author(s):

S. Hassen ◽

H. Chebbi ◽

M.F. Zid ◽

Y. Arfaoui

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Vibrational Spectroscopy ◽

Weak Interactions ◽

Hirshfeld Surface ◽

X Ray Diffraction ◽

X Ray

New Tetrazoles compounds Incorporating Galactose moiety: synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, molecular docking studies, DFT calculations and anti-corrosion property anticipation

10.1016/j.molstruc.2021.131300 ◽

2021 ◽

pp. 131300

Author(s):

Riham Sghyar ◽

Yusuf Sert ◽

Brahim El Ibrahimi ◽

Oussama Moussaoui ◽

El Mestafa EL Hadrami ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Corrosion Property ◽

Hirshfeld Surface ◽

Molecular Docking Studies