Synthesis and Molecular Docking Studies of [Co (C11H12N4O2S)2 (C5H5N)2] H2O

2014 ◽  
Vol 03 (10) ◽  
pp. 16764-16769
Author(s):  
URMILA PATEL ◽  
SANJAY TAILOR ◽  
RAHUL DUBEY ◽  
KINJAL PATEL
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
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.

GC-MS and Molecular Docking Studies of Tecoma Stans Methanolic Leaf Extract As Potent Anti-Alzheimer’s

2020 ◽  
Author(s):  
Dr. Ganga Raju M ◽  
gouthami kasha ◽  
Srivani Mandaloju ◽  
Dr. Suvarchala Reddy NVL
Keyword(s):  
Molecular Docking ◽  
Leaf Extract ◽  
Docking Studies ◽  
Molecular Docking Studies

TiO2-SO42- Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes

2016 ◽  
Vol 19 (4) ◽  
pp. 290-297 ◽  
Author(s):  
Sarva Santhisudha ◽  
Soora Harinath Jayaprakash ◽  
Gundluru Mohan ◽  
Yellapu Nanda Kumar ◽  
Vaithiyanathan Suganthi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development

2020 ◽  
Vol 20 (14) ◽  
pp. 1389-1402 ◽  
Author(s):  
Maja Zivkovic ◽  
Marko Zlatanovic ◽  
Nevena Zlatanovic ◽  
Mladjan Golubović ◽  
Aleksandar M. Veselinović
Keyword(s):  
Monte Carlo ◽  
Molecular Docking ◽  
Computer Calculation ◽  
Molecular Graph ◽  
Optimization Method ◽  
Docking Studies ◽  
Optimization Approach ◽  
Qsar Modeling ◽  
Monte Carlo Optimization ◽  
Molecular Docking Studies

In recent years, one of the promising approaches in the QSAR modeling Monte Carlo optimization approach as conformation independent method, has emerged. Monte Carlo optimization has proven to be a valuable tool in chemoinformatics, and this review presents its application in drug discovery and design. In this review, the basic principles and important features of these methods are discussed as well as the advantages of conformation independent optimal descriptors developed from the molecular graph and the Simplified Molecular Input Line Entry System (SMILES) notation compared to commonly used descriptors in QSAR modeling. This review presents the summary of obtained results from Monte Carlo optimization-based QSAR modeling with the further addition of molecular docking studies applied for various pharmacologically important endpoints. SMILES notation based optimal descriptors, defined as molecular fragments, identified as main contributors to the increase/ decrease of biological activity, which are used further to design compounds with targeted activity based on computer calculation, are presented. In this mini-review, research papers in which molecular docking was applied as an additional method to design molecules to validate their activity further, are summarized. These papers present a very good correlation among results obtained from Monte Carlo optimization modeling and molecular docking studies.

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