Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Td Dft

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

Synthesis, characterization, spectral property, Hirshfeld surface analysis and TD/DFT calculations of 2, 6-disubstituted benzobisoxazoles

10.1016/j.molstruc.2019.07.041 ◽

2019 ◽

Vol 1197 ◽

pp. 508-518 ◽

Cited By ~ 5

Author(s):

Qi Hu ◽

Yong-Hao Yue ◽

Lan-Qin Chai ◽

Li-Jian Tang

Keyword(s):

Dft Calculations ◽

Spectral Property ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Td Dft

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 ◽

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

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 ◽

Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring

10.1016/j.molstruc.2021.131028 ◽

2021 ◽

pp. 131028

Author(s):

Lan-Qin Chai ◽

Xiao-Fang Zhang ◽

Li-Jian Tang

Keyword(s):

Coordination Polymer ◽

Dft Calculations ◽

Surface Analysis ◽

Pyridine Ring ◽

Hirshfeld Surface ◽

Td Dft

Antimicrobial activities of cadmium (II) and nickel (II) complexes containing pyridine ring: Investigation of crystallographic, spectroscopic, Hirshfeld surface analysis, and TD/DFT calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.6360 ◽

2021 ◽

Author(s):

Xiao‐Fang Zhang ◽

Cheng‐Guo Li ◽

Yong‐Mei Chai ◽

Lan‐Qin Chai

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Pyridine Ring ◽

Antimicrobial Activities ◽

Hirshfeld Surface ◽

Td Dft

Syntheses of N-substituted benzimidazolone derivatives: DFT calculations, Hirshfeld surface analysis, molecular docking studies and antibacterial activities

10.1016/j.molstruc.2019.127174 ◽

2020 ◽

Vol 1200 ◽

pp. 127174 ◽

Cited By ~ 2

Author(s):

Asmaa Saber ◽

Nada Kheira Sebbar ◽

Yusuf Sert ◽

Nabil Alzaqri ◽

Tuncer Hökelek ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Antibacterial Activities ◽

Docking Studies ◽

Hirshfeld Surface ◽

New alkyl (cyclohexyl) 2-oxo-1-(prop‑2-yn-1-yl)-1, 2-dihydroquinoline-4-carboxylates: Synthesis, crystal structure, spectroscopic characterization, hirshfeld surface analysis, molecular docking studies and DFT calculations

10.1016/j.molstruc.2020.129520 ◽

2021 ◽

Vol 1227 ◽

pp. 129520

Author(s):

Sonia Hayani ◽

Yusuf Sert ◽

Yassir Filali Baba ◽

Fouad Benhiba ◽

Fouad Ouazzani Chahdi ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Hirshfeld Surface ◽

Synthesis, X-ray crystallography, Hirshfeld surface analysis, thermal properties and DFT/TD-DFT calculations of a new material hybrid ionic (C10H18N2O82+.2ClO4−.4H2O)

10.1016/j.molstruc.2021.130955 ◽

2021 ◽

pp. 130955

Author(s):

Zineb Fellahi ◽

Hakima Chenaf-Ait youcef ◽

Douniazed Hannachi ◽

Amel Djedouani ◽

Louiza Ouksel ◽

...

Keyword(s):

Thermal Properties ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

X Ray ◽

X Ray Crystallography ◽

Td Dft ◽

New Material