Synthesis, crystal structure, DFT, α-glucosidase and α-amylase inhibition and molecular docking studies of (E)-N'-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide

2021 ◽  
pp. 131067
Author(s):  
Khalid Karrouchi ◽  
Saad Fettach ◽  
El Hassane Anouar ◽  
Burak Tüzün ◽  
Smaail Radi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Seven-Membered Azabridged Neonicotinoids: Synthesis, Crystal Structure, Insecticidal Assay, and Molecular Docking Studies

2014 ◽  
Vol 62 (46) ◽  
pp. 11070-11079 ◽  
Author(s):  
Renbo Xu ◽  
Ming Luo ◽  
Rui Xia ◽  
Xiaoqing Meng ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Synthesis, spectroscopic and crystal structure of nickel(II) complex of thiosemicarbazone basedSchiff base: Antimicrobial, anticancer and molecular docking studies

2021 ◽  
pp. 108850
Author(s):  
Balasubramanian Karpagam ◽  
Murugesan Sankarganesh ◽  
Lokesh Ravi ◽  
Mookkandi Palsamy Kesavan ◽  
Gujuluva Gangatharan Vinothkumar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Synthesis, characterization and molecular docking studies on some new N-substituted 2-phenylpyrido[2,3-d]pyrimidine derivatives

2021 ◽  
pp. 3846-3854
Author(s):  
Vivek B. Panchabhai ◽  
Santosh R. Butle ◽  
Parag G. Ingole
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Active Site ◽  
Docking Studies ◽  
Biotin Carboxylase ◽  
Active Site Residues ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Studies ◽  
Novel Scaffold

We report a novel scaffold of N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives with potent antibacterial activity by targeting this biotin carboxylase enzyme. The series of eighteen N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives were synthesized, characterized and further molecular docking studied to determine the mode of binding and energy changes with the crystal structure of biotin carboxylase (PDB ID: 2V58) was employed as the receptor with compounds 6a-r as ligands. The results obtained from the simulation were obtained in the form of dock score; these values represent the minimum energies. Compounds 6d, 6l, 6n, 6o, 6r and 6i showed formation of hydrogen bonds with the active site residues and van Der Walls interactions with the biotin carboxylase enzyme in their molecular docking studies. This compound can be studied further and developed into a potential antibacterial lead molecule.

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