scholarly journals Interactions and Molecular Docking Studies of Cefonicid Sodium with Papain Amino Acid Residues

2019 ◽  
Vol 7 (1) ◽  
pp. 14 ◽  
Author(s):  
Xu Cheng ◽  
Baosheng Liu ◽  
Hongcai Zhang ◽  
Chundan Wang
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Molecular Docking Studies

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

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.

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

scholarly journals Synthesis, Hypoglycemic Effect, Antimicrobial and Molecular Docking Studies of Organotin(IV) Complexes Derived from N-Phthalimido β-Amino Acid Derivatives

2021 ◽  
Author(s):  
Muhammad Ahmed ◽  
Nagina Riaz ◽  
Muhammad Kashif ◽  
Muhammad Ashfaq ◽  
Muhammad Arshad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Docking Studies ◽  
Hypoglycemic Agents ◽  
Amino Acid Derivatives ◽  
Propanoic Acid ◽  
Ionization Mass ◽  
Amino Acid Residues ◽  
Diabetic Rabbits

N-Phthalimido β-amino acid derivatives, 3-phthalimido-3(2-hydroxyphenyl) propanoic acid (P2HPA) and 3-phthalimido-3(2-nitrophenyl) propanoic acid (P2NPA) with new series of diand triorganotin(IV) complexes (1-12) have been designed and synthesized. All the ligands and organotin(IV) complexes were characterized by elemental analysis, Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance (1H, 13C, 119Sn) spectroscopy and electron ionization mass spectrometry (EI-MS). Synthesized ligands and complexes were screened to determine the antibacterial activity and results showed that the triorganotin(IV) complexes have better activity compared to diorganotin(IV) complexes and ligands. In addition, molecular docking analysis of ligands on the catalytic pocket of sortase A (PDB ID 1T2W) showed that the ligands can bind the active amino acid residues in the pocket. The antioxidant activity was also performed by the DPPH (1,1-diphenyl-2-picrylhydrazyl radical) method and complexes showed better results than ligands. The compounds were also tested in vivo to determine the hypoglycemic activities on different groups of alloxan induced diabetic rabbits. The complexes (1-6) were found better hypoglycemic agents as they stabilized the glucose level to about 175-105 mg dL-1 as compared to ligand P2HPA.

Synthesis, anti-inflammatory activity and molecular docking studies of 2,5-diarylfuran amino acid derivatives

2012 ◽  
Vol 47 ◽  
pp. 52-58 ◽  
Author(s):  
Hélio A. Stefani ◽  
Giancarlo V. Botteselle ◽  
Julio Zukerman-Schpector ◽  
Ignez Caracelli ◽  
Denis da Silva Corrêa ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Amino Acid Derivatives ◽  
Molecular Docking Studies ◽  
Anti Inflammatory
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