Synthesis, crystal structure, DFT calculations, molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex

Molecular Docking Study ◽

Dinuclear Iron

N-{2-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1819424 ◽

2020 ◽

pp. 1-9

Author(s):

Pei Huang ◽

Juan Zhao ◽

Yan-Hong Gao ◽

Ling-Xia Jin ◽

Qin Wang ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Antiproliferative Activity ◽

Docking Study ◽

Hirshfeld Surface ◽

Molecular Docking Study ◽

Design Synthesis

Synthesis, crystal structure, Hirshfeld surface analysis, spectroscopic characterization, reactivity study by DFT and MD approaches and molecular docking study of a novel chalcone derivative

10.1016/j.molstruc.2017.01.080 ◽

2017 ◽

Vol 1135 ◽

pp. 234-246 ◽

Cited By ~ 4

Author(s):

Suhana Arshad ◽

Renjith Raveendran Pillai ◽

Dian Alwani Zainuri ◽

Nuridayanti Che Khalib ◽

Ibrahim Abdul Razak ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Molecular Docking Study ◽

Chalcone Derivative ◽

Reactivity Study

Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking study of novel inhibitor of hepatitis B: methyl 4-fluoro-3-(morpholinosulfonyl)benzo[b]thiophene-2-carboxylate

Heliyon ◽

10.1016/j.heliyon.2019.e02738 ◽

2019 ◽

Vol 5 (11) ◽

pp. e02738 ◽

Cited By ~ 4

Author(s):

Alexandre V. Ivachtchenko ◽

Oleg D. Mitkin ◽

Dmitry V. Kravchenko ◽

Sergiy M. Kovalenko ◽

Svitlana V. Shishkina ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Hepatitis B ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Molecular Docking Study ◽

X Ray

Synthesis, vibrational spectra, DFT calculations, Hirshfeld surface analysis and molecular docking study of 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.118166 ◽

2020 ◽

Vol 232 ◽

pp. 118166 ◽

Cited By ~ 3

Author(s):

R. Arulraj ◽

S. Sivakumar ◽

S. Suresh ◽

K. Anitha

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Vibrational Spectra ◽

Docking Study ◽

Hirshfeld Surface ◽

Molecular Docking Study

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 ◽

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

A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2

10.1016/j.molstruc.2021.131125 ◽

2021 ◽

pp. 131125

Author(s):

K.K. Mohammed Hashim ◽

E. Manoj ◽

M.R. Prathapachandra Kurup

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Molecular Docking Study ◽

Complex Crystal

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 ◽

Docking Studies ◽

Corrosion Property ◽

Hirshfeld Surface ◽

Molecular Docking Studies

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 ◽

Docking Studies ◽

Hirshfeld Surface ◽

Molecular Docking Studies

Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative

SSRN Electronic Journal ◽

10.2139/ssrn.3529816 ◽

2020 ◽

Author(s):

Tanvirbanu J. Malek ◽

Sahaj A. Gandhi ◽

Urmila H. Patel ◽

Dhaval Shah

Keyword(s):

Molecular Docking ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Molecular Docking Study