Phenothiazine and amide-ornamented novel nitrogen heterocyclic hybrids: synthesis, biological and molecular docking studies

2020 ◽  
Vol 44 (10) ◽  
pp. 4049-4060
Author(s):  
Ramar Sivaramakarthikeyan ◽  
Ayyanar Karuppasamy ◽  
Shunmugam Iniyaval ◽  
Krishnaraj Padmavathy ◽  
Wei-Meng Lim ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Nitrogen Heterocycles ◽  
Docking Studies ◽  
Spectral Techniques ◽  
Molecular Docking Studies ◽  
Nitrogen Heterocyclic

The synthesis of phenothiazine and amide-ornamented nitrogen heterocycles (25–34) has been accomplished utilizing a multi-step synthetic protocol and the structures have been established based on physical and spectral techniques.

Phenothiazine and amide-ornamented dihydropyridines via a molecular hybridization approach: design, synthesis, biological evaluation and molecular docking studies

2019 ◽  
Vol 43 (43) ◽  
pp. 17046-17057
Author(s):  
Ramar Sivaramakarthikeyan ◽  
Shunmugam Iniyaval ◽  
Krishnaraj Padmavathy ◽  
Hui-Shan Liew ◽  
Chin-King Looi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Hybridization ◽  
Design Synthesis ◽  
Spectral Techniques ◽  
Molecular Docking Studies ◽  
Synthetic Strategy

A series of novel phenothiazinyldihydropyridine dicarboxamides 7a–7j was synthesized by adopting a multi-step synthetic strategy and characterized through physical and spectral techniques.

Pyrazolylphenanthroimidazole heterocycles: synthesis, biological and molecular docking studies

2020 ◽  
Vol 44 (45) ◽  
pp. 19612-19622
Author(s):  
Ramar Sivaramakarthikeyan ◽  
Shunmugam Iniyaval ◽  
Wei-Meng Lim ◽  
Ling-Wei Hii ◽  
Chun-Wai Mai ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Spectral Techniques ◽  
Molecular Docking Studies

The synthesis of a series of novel pyrazolylphenanthroimidazoles 6a–6j has been accomplished utilizing a multi-step synthetic protocol, and characterized through physical and spectral techniques.

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.

Sign in / Sign up

Export Citation Format

Share Document