Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide

Heliyon ◽

10.1016/j.heliyon.2021.e07724 ◽

2021 ◽

pp. e07724

Author(s):

N. Elangovan ◽

S. Sowrirajan

Keyword(s):

Molecular Docking ◽

Single Crystal ◽

Surface Analysis ◽

Computational Study ◽

Docking Studies ◽

Hirshfeld Surface ◽

Single Crystal Xrd ◽

Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2’-bipyridine or 1,10-phenanthroline

Polyhedron ◽

10.1016/j.poly.2021.115502 ◽

2021 ◽

pp. 115502

Author(s):

Abiodun A. Ajibola ◽

Kyle A. Grice ◽

Fouzia Perveen ◽

Agnieszka Wojciechowska ◽

Lesław Sieroń ◽

...

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Carboxylate Complexes ◽

Molecular Docking Studies ◽

Theoretical Insight

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

Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide

Spectroscopy Letters ◽

10.1080/00387010.2019.1651339 ◽

2019 ◽

Vol 52 (7) ◽

pp. 398-412

Author(s):

Aslı Eşme

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Surface Analysis ◽

Quantum Chemical ◽

Docking Studies ◽

Hirshfeld Surface ◽

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies on benzohydrazide derivatives as potential inhibitors of prostate cancer

Chemical Data Collections ◽

10.1016/j.cdc.2020.100350 ◽

2020 ◽

Vol 26 ◽

pp. 100350

Author(s):

H.A. Arjun ◽

Ravi Kumar Rajan ◽

R. Elancheran ◽

M. Ramanathan ◽

Atanu Bhattacharjee ◽

...

Keyword(s):

Crystal Structure ◽

Prostate Cancer ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

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 ◽

Spectroscopic investigation, Hirshfeld surface analysis and molecular docking studies on mebendazole and its derivatives

10.1016/j.molstruc.2020.129566 ◽

2021 ◽

Vol 1227 ◽

pp. 129566

Author(s):

A. Beta Daniel ◽

D. Aruldhas ◽

S. Balachandran ◽

Jesby George ◽

I. Hubert Joe

Keyword(s):

Molecular Docking ◽

Surface Analysis ◽

Spectroscopic Investigation ◽

Docking Studies ◽

Hirshfeld Surface ◽

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 ◽