Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131224 ◽

2021 ◽

pp. 131224

Author(s):

Yeliz Kaya ◽

Ayşe Erçağ ◽

Goncagül Serdaroğlu ◽

Savaş Kaya ◽

Igor Barden Grillo ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Molecular Docking Studies

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Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.04.077 ◽

2018 ◽

Vol 1167 ◽

pp. 95-106 ◽

Cited By ~ 7

Author(s):

B. Sureshkumar ◽

Y.Sheena Mary ◽

K.S. Resmi ◽

S. Suma ◽

Stevan Armaković ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Theoretical Investigation ◽

Md Simulations ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Molecular Docking Studies

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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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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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Multicomponent Synthesis, DFT Calculations and Molecular Docking Studies of Novel Thiazolyl-Pyridazinones as Potential Antimicrobial Agents Against Antibiotic-Resistant Bacteria

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130180 ◽

2021 ◽

pp. 130180

Author(s):

Saraa Abu-Melha ◽

Zeinab A. Muhammad ◽

Amr S. Abouzid ◽

Mastoura M. Edrees ◽

Ahmed S. Abo Dena ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Antimicrobial Agents ◽

Docking Studies ◽

Resistant Bacteria ◽

Multicomponent Synthesis ◽

Antibiotic Resistant Bacteria ◽

Antibiotic Resistant ◽

Molecular Docking Studies

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Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131164 ◽

2021 ◽

pp. 131164

Author(s):

P. Vennila ◽

G. Venkatesh ◽

Yudibeth Sixto-López ◽

C. Kamal ◽

S. Kaya ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculation ◽

Mannich Base ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Molecular Docking Studies

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Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleoside reverse transcriptase inhibitor (NNRTI) efavirenz

Heliyon ◽

10.1016/j.heliyon.2020.e04642 ◽

2020 ◽

Vol 6 (8) ◽

pp. e04642

Author(s):

Maryam A. Jordaan ◽

Oluwakemi Ebenezer ◽

Nkululeko Damoyi ◽

Michael Shapi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Dft Calculations ◽

Reverse Transcriptase ◽

Nucleoside Reverse Transcriptase Inhibitor ◽

Transcriptase Inhibitor ◽

Docking Studies ◽

Molecular Docking Studies ◽

Reverse Transcriptase Inhibitor

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Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2020.107311 ◽

2020 ◽

Vol 87 ◽

pp. 107311 ◽

Cited By ~ 1

Author(s):

Abir Sagaama ◽

Olfa Noureddine ◽

Silvia Antonia Brandán ◽

Anna Jarczyk- Jędryka ◽

Henryk T. Flakus ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Carboxylic Acids ◽

Biological Activities ◽

Spectroscopic Properties ◽

Docking Studies ◽

Molecular Docking Studies

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Synthesis, spectroscopic characterization, quantum chemical calculations, evaluation of biological and cytotoxic activities, and molecular docking studies of 2‐hydroxy‐N′‐(4,5,6‐trimethoxy‐2,3‐dihydro‐1H‐inden‐1‐ylidene) benzohydrazide and its Cu(II), Co(II), Ni(II), and Zn(II) complexes

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201800465 ◽

2019 ◽

Vol 66 (12) ◽

pp. 1682-1699 ◽

Cited By ~ 3

Author(s):

Sharah A. A. Aldulmani ◽

Abdel‐Nasser M. A. Alaghaz

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Cytotoxic Activities ◽

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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