scholarly journals Molecular Docking Studies of Benzamide Derivatives for PfDHODH Inhibitor as Potent Antimalarial Agent

2018 ◽  
Vol 9 (1) ◽  
pp. 1-6 ◽  
Author(s):  
Indra Vikram Sin ◽  
Sanjay Mishra
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Antimalarial Agent ◽  
Molecular Docking Studies ◽  
Benzamide Derivatives

Synthesis and molecular docking studies of chalcones derivatives as potential antimalarial agent

2021 ◽  
Author(s):  
Nurlaili ◽  
Helvina Saputri ◽  
Sri Zulfiza Nasution ◽  
Rahmiwati Hilma ◽  
Jufrizal Syahri
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Antimalarial Agent ◽  
Molecular Docking Studies

scholarly journals Design, Synthesis, Molecular Docking Studies and Antitubercular Evaluation of Hexahydroquinolin-2-yl Benzamide Derivatives

2021 ◽  
Vol 33 (8) ◽  
pp. 1923-1928
Author(s):  
N. Raghavendra Babu ◽  
G.S.N. Koteswara Rao ◽  
Rajasekhar Reddy Alavala ◽  
P.S. Lakshmi Soukya
Keyword(s):  
Molecular Docking ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Significant Activity ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Zebrafish Larvae ◽  
H37rv Strain ◽  
Target Dna ◽  
Benzamide Derivatives

A new series of hexahydroquinolin-2-yl benzamide derivatives (BZ1-10) were designed and synthesized. The synthesized compounds were characterized by 1H NMR, IR and ESI-MS spectra and also subjected for molecular docking studies with the target DNA gyrase enzyme (PBD ID: 4B6C). The molecular docking results of synthesized derivatives indicated the best docking score of -5.105 and -5.02 for BZ9 and BZ4, respectively. All the synthesized compounds were screened for antitubercular activity against H37RV strain, among all, two compounds exhibited significant activity at 12.5 μg/mL and 25 μg/mL concentrations. Thus, the MIC values are in between range of 12.5 and 6.25 μg/mL concentrations. The teratogenicity assay of synthesized compounds was performed in zebrafish larvae, out of the ten compounds, BZ4, BZ6 and BZ8 compounds were found to safer at 0.5 μM concentration without any abnormalities.

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.

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