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Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on Sulfanilic acid: An anti-bacterial Drug
Journal of Molecular Liquids
◽
10.1016/j.molliq.2021.117150
◽
2021
◽
pp. 117150
Author(s):
Aysha Fatima
◽
Ghazala Khanum
◽
Sandhya Savita
◽
Km Pooja
◽
Indresh Verma
◽
...
Keyword(s):
Molecular Docking
◽
Electronic State
◽
Sulfanilic Acid
◽
Docking Studies
◽
Hirshfeld Surface
◽
Molecular Docking Studies
◽
Surface Electronic State
Download Full-text
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Journal of Molecular Structure
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10.1016/j.molstruc.2021.131571
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2021
◽
pp. 131571
Author(s):
Aysha Fatima
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Ghazala Khanum
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Arun Sharma
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Electronic State
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Synthesis, Computational, Spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate
Chemical Physics Letters
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10.1016/j.cplett.2021.139103
◽
2021
◽
pp. 139103
Author(s):
Aysha Fatima
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Ghazala Khanum
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Molecular Docking
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Electronic State
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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
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Surface Analysis
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Computational Study
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Docking Studies
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Hirshfeld Surface
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Hirshfeld Surface Analysis
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Single Crystal Xrd
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Molecular Docking Studies
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Corrigendum to “Copper(II) complexes based on thiosemicarbazone ligand: Preparation, crystal structure, Hirshfeld surface, energy framework, antiMycobacterium activity, in silico and molecular docking studies” [J. Inorg. Biochem. 223 (2021), 111543]
Journal of Inorganic Biochemistry
◽
10.1016/j.jinorgbio.2021.111623
◽
2021
◽
pp. 111623
Author(s):
Rafael A.C. Souza
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Waleska R.P. Costa
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Eduardo de F. Franca
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Meliza A. de S. Bessa
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Ralciane de P. Menezes
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Keyword(s):
Crystal Structure
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Molecular Docking
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Surface Energy
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In Silico
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Docking Studies
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Hirshfeld Surface
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Molecular Docking Studies
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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
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Fouzia Perveen
◽
Agnieszka Wojciechowska
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Lesław Sieroń
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Keyword(s):
Molecular Docking
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Crystal Structures
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Surface Analysis
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Docking Studies
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Hirshfeld Surface
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Hirshfeld Surface Analysis
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Molecular Docking Studies
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Theoretical Insight
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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
◽
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Author(s):
Yassir Filali Baba
◽
Yusuf Sert
◽
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◽
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◽
Antioxidant Activity
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Molecular Docking
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Dft Calculations
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Surface Analysis
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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
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Molecular Docking
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Dft Calculations
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Surface Analysis
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Docking Studies
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Hirshfeld Surface
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Hirshfeld Surface Analysis
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Molecular Docking Studies
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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
◽
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◽
pp. 398-412
Author(s):
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Keyword(s):
Molecular Docking
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Quantum Chemical Calculations
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Surface Analysis
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Quantum Chemical
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Hirshfeld Surface
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Hirshfeld Surface Analysis
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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
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10.1016/j.cdc.2020.100350
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2020
◽
Vol 26
◽
pp. 100350
Author(s):
H.A. Arjun
◽
Ravi Kumar Rajan
◽
R. Elancheran
◽
M. Ramanathan
◽
Atanu Bhattacharjee
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...
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Crystal Structure
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Prostate Cancer
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Molecular Docking
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Surface Analysis
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Docking Studies
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Hirshfeld Surface
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Hirshfeld Surface Analysis
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Molecular Docking Studies
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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
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10.1016/j.molstruc.2021.131300
◽
2021
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pp. 131300
Author(s):
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Yusuf Sert
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