Synthesis, evaluation and molecular docking studies of amino acid derived N-glycoconjugates as antibacterial agents

2015 ◽  
Vol 63 ◽  
pp. 110-115 ◽  
Author(s):  
Noorullah Baig ◽  
Rajnish Prakash Singh ◽  
Subhash Chander ◽  
Prabhat Nath Jha ◽  
Sankaranarayanan Murugesan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Antibacterial Agents ◽  
Docking Studies ◽  
Molecular Docking Studies

Synthesis,In VitroEvaluation, and Molecular Docking Studies of Azetidinones and Thiazolidinones of 2-Amino-5-cyclopropyl-1,3,4-thiadiazole as Antibacterial Agents

2014 ◽  
Vol 347 (9) ◽  
pp. 668-684 ◽  
Author(s):  
Harun Patel ◽  
Lishu Mishra ◽  
Malleshappa Noolvi ◽  
Rajshekhar Karpoormath ◽  
Swaranjit Singh Cameotra
Keyword(s):  
Molecular Docking ◽  
Antibacterial Agents ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Synthesis and Molecular Docking Studies of Triazole Conjugated Novel 2,4-Disubstituted Thiazole Derivatives as CDK2 Inhibitors

2021 ◽  
Vol 33 (8) ◽  
pp. 1849-1854
Author(s):  
M. Narasimha ◽  
B. Revanth ◽  
D. Mahender ◽  
P. Sarita Rajender
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Oral Absorption ◽  
Binding Capacity ◽  
Docking Studies ◽  
Thiazole Derivatives ◽  
Molecular Docking Studies ◽  
Mass Spectral ◽  
Drug Molecules ◽  
New Chemical Entities

A series of triazole conjugated novel 2,4-disubstituted thiazole derivatives (9a-l) were synthesized from salicylaldehyde. These new chemical entities were characterized by their IR, 1H & 13C NMR, mass spectral data and their molecular docking studies were performed to identify potential inhibitors of CDK2 protein. The synthesized analogs 9a-l were docked with CDK2 protein (PDB: 1GIJ). Among these 9h, 9j and 9k showed better Glide score, Prime MM-GBSA and ADME properties as compared to seliciclib and dinaciclib cancer inhibiting drugs of CDK2 protein. The amino acid Val83 of CDK2 protein was consistently binding to new chemical entities indicating that amino acid is crucial and responsible for its inhibition. Present findings suggested that compound 9h has 100% human oral absorption with highest Glide score -8.3kcal/mol whereas drug molecules have feebler binding capacity and less Glide score indicating that the synthesized new chemical entity as potential inhibitor for CDK2 protein.

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