Synthesis, spectroscopic analyses, DFT calculations and molecular docking studies of Pd(II) complex of hydrazone ligand derived from ethyl carbazate

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

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 ◽

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

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 ◽

Docking Studies ◽

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

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 ◽

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

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 ◽

Docking Studies ◽

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 ◽

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

Synthesis, DFT calculations, biological investigation, molecular docking studies of β-lactam derivatives

10.1016/j.molstruc.2020.127891 ◽

2020 ◽

Vol 1208 ◽

pp. 127891 ◽

Cited By ~ 2

Author(s):

A. Mermer ◽

H. Bayrak ◽

S. Alyar ◽

M. Alagumuthu

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Docking Studies ◽

Biological Investigation ◽

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 ◽

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 ◽