scholarly journals Molecular docking studies flavonoid (quercetin, isoquercetin, and kaempferol) of single bulb garlic (Allium sativum) to inhibit lanosterol synthase as anti-hypercholesterol therapeutic strategies

2020 ◽  
Author(s):  
Maghfiroh Gesty Maharani ◽  
Sri Rahayu Lestari ◽  
Betty Lukiati
Keyword(s):  
Molecular Docking ◽  
Allium Sativum ◽  
Docking Studies ◽  
Therapeutic Strategies ◽  
Molecular Docking Studies ◽  
Lanosterol Synthase ◽  
Flavonoid Quercetin

scholarly journals Molecular docking studies of 3-bromopyruvate and its derivatives to metabolic regulatory enzymes: Implication in designing of novel anticancer therapeutic strategies

PLoS ONE ◽  
2017 ◽  
Vol 12 (5) ◽  
pp. e0176403 ◽  
Author(s):  
Saveg Yadav ◽  
Shrish Kumar Pandey ◽  
Vinay Kumar Singh ◽  
Yugal Goel ◽  
Ajay Kumar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Therapeutic Strategies ◽  
Molecular Docking Studies ◽  
Regulatory Enzymes

scholarly journals Molecular docking studies of Chenopodium album Linn with Lanosterol synthase enzyme

2021 ◽  
Vol 13 (2) ◽  
pp. 491-495
Author(s):  
Jupudi Vasantha Madhuri ◽  
LNS Prakash Goteti
Keyword(s):  
Molecular Docking ◽  
Drug Targets ◽  
Chenopodium Album ◽  
Docking Studies ◽  
Biologically Active ◽  
Contributing Factors ◽  
Molecular Docking Studies ◽  
Statin Group ◽  
Lanosterol Synthase ◽  
Potential Drug Targets

Cardiovascular diseases (CVD) are the major cause of death among people across the globe.  Hypercholesterolemia is one of the major contributing factors for CVD. Molecules that bind with Lanosterol synthase enzyme, can be potential drug targets.  Statin group of compounds like Simvastatin, cerivastatin, Atorvastatin etc., used for treating hypercholesterolemia have side effects and hence there is a growing demand for plant derived flavonoids.  This work focusses on studying the compounds quercetin-3-O-(2??,6??-di-O-?-l-rhamnopyranosyl)-?-d-glucopyranoside, kaempferol-3-O-(2??,6??-di-O-?-l-rhamnopyranosyl)-?-d-glucopyranoside, rutin; quercetin-3-O-?-d-glucopyranoside (Iso quercetin); and kaempferol-3-O-?-d-glucopyranoside (Astragalin) present in Chenopodium album Linn to inhibit Lanosterol synthase.   Bioactivity score, drug likeness character was assessed in silico.  Based on bioactivity spectrum, it is observed that the molecules are biologically active and the probability of these compounds to be biologically active is ranging from 0.784 to 0.992, suggesting that these compounds are effective for treating hypercholesterolemia.   In the molecular docking studies, the compounds binding affinity score was in agreement that the molecules have the potential to be used as an alternative to the statin group of compounds in treating cholesterol.

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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