New spiropyrrolothiazole derivatives bearing an oxazolone moiety as potential antidiabetic agent: Design, synthesis, crystal structure, Hirshfeld surface analysis, ADME and molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2022.132398 ◽

2022 ◽

pp. 132398

Author(s):

Manel Ben Hammouda ◽

Sarra Boudriga ◽

Khaled Hamden ◽

Moheddine Askri ◽

Michael Knorr ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Antidiabetic Agent ◽

Design Synthesis ◽

Molecular Docking Studies ◽

Agent Design

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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

Journal of Molecular Structure ◽

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 ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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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 ◽

Hirshfeld Surface Analysis ◽

Pyridine Derivatives ◽

Molecular Docking Studies ◽

Potential Inhibitors

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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 ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies ◽

Potential Inhibitors

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

Journal of Molecular Structure ◽

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 ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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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

Journal of Molecular Structure ◽

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 ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Crystal structure, Hirshfeld surface analysis, and molecular docking studies of 3,3′-((4-(trifluoromethyl)phenyl) methylene)bis(1-methyl-1H-indole)

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1852747 ◽

2021 ◽

Vol 714 (1) ◽

pp. 67-79

Author(s):

Varun Sharma ◽

Sanchari Begam ◽

Indrajit Karmakar ◽

Goutam Brahmachari ◽

Vivek Kumar Gupta

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-µ-chlorido-bis[dichloridomercurate(II)]

Journal of Coordination Chemistry ◽

10.1080/00958972.2021.2006649 ◽

2021 ◽

pp. 1-20

Author(s):

Mouna Harzallah ◽

Mouna Medimagh ◽

Noureddine Issaoui ◽

Thierry Roisnel ◽

Ayed Brahim

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray ◽

Molecular Docking Studies

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2,4-bis(bromomethyl)-1,3,5-trimethylbenzene with 2-mercaptopyridine based derivative: Synthesis, Crystal Structure, in vitro anticancer activity, DFT, Hirshfeld Surface Analysis, Antioxidant, DNA binding and Molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131981 ◽

2021 ◽

pp. 131981

Author(s):

Radhakrishnan Nandini Asha ◽

Caroline Daisy ◽

Nattamai Bhuvanesh ◽

Balasingh Ravindran Durai Nayagam

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dna Binding ◽

Anticancer Activity ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130005 ◽

2021 ◽

Vol 1232 ◽

pp. 130005

Author(s):

Dhaybia Douche ◽

Yusuf Sert ◽

Silvia A. Brandán ◽

Ameed Ahmed Kawther ◽

Bayram Bilmez ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Synthesis, Spectral techniques, X-ray Crystal structure, DFT method, Hirshfeld surface analysis and Molecular docking studies of 1-(furan-2-yl)methyl)-4,5-diphenyl-2-(p-tolyl)-1H-imidazole

Chemical Data Collections ◽

10.1016/j.cdc.2020.100421 ◽

2020 ◽

Vol 28 ◽

pp. 100421 ◽

Cited By ~ 1

Author(s):

L. Athishu Anthony ◽

D. Rajaraman ◽

M. Shanmugam ◽

K. Krishnasamy

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Dft Method ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Spectral Techniques ◽

X Ray ◽

Molecular Docking Studies

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