Synthesis, Characterization and Molecular Docking Studies of Substituted Benzofuran and Pyrazole Derivatives

2021 ◽  
Vol 6 (1) ◽  
pp. 24-32
Author(s):  
P. Sanjeeva ◽  
B. Subba Rao ◽  
C. Nagaraju ◽  
V. Kamala Prasad ◽  
P. Venkata Ramana
Keyword(s):  
Binding Energy ◽  
Energy Analysis ◽  
Docking Studies ◽  
Inhibition Constant ◽  
Type Ii ◽  
Pyrazole Derivatives ◽  
Binding Interaction ◽  
Binding Energy Analysis ◽  
Lamarckian Genetic Algorithm ◽  
Derivatives Of

A series of 5-(5-bromobenzofuran-2-yl)-substituted 1,3,4-oxadiazole- 2-thiol derivatives (4a-d) and substituted benzylidene-3-methyl-1- (5-bromobenzofuran-2-carbonyl)-1H-pyrazol-5(4H)-one derivatives (6a-d) have been synthesized in good yields and characterized by IR and NMR analyses. Auto Dock 4.0/ADT program was used to investigate binding interaction of oxadiazole and pyrazole derivatives to DNA GyrB. DNA gyrase of Mycobacterium tuberculosis (MTB) is a type II topoisomerase and well-established and validated target for the development of novel therapeutics. The search was based on the Lamarckian genetic algorithm and the results were analyzed using binding energy. Analysis was based on lowest docked energy and inhibition constant values. Among the tested compounds 4b, 6b and 6c derivatives of oxadiazole and pyrazole showed highest binding energy with the lowest inhibition constant. From the observed results, it is concluded that compounds 4b, 6b and 6c showed more affinity to DNA GyrB protein.

Synthesis, Docking Studies into CDK-2 and Anticancer Activity of New Derivatives Based Pyrimidine Scaffold and Their Derived Glycosides

2019 ◽  
Vol 19 (13) ◽  
pp. 1093-1110 ◽  
Author(s):  
Adel A.H. Abdel Rahman ◽  
Ibrahim F. Nassar ◽  
Amira K.F. Shaban ◽  
Dina S. EL-Kady ◽  
Hanem M. Awad ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Human Liver ◽  
Docking Studies ◽  
Cyclin Dependent Kinase ◽  
Binding Interaction ◽  
Enzyme Active Site ◽  
Human Liver Cancer ◽  
Amino Derivatives ◽  
Activity Behavior ◽  
Derivatives Of

Background & Objective:New diaryl-substituted pyrimidinedione compounds, their thioxo derivatives as well as their bicyclic thiazole compounds were synthesized and characterized.Methods:The glycosylamino derivatives of the synthesized disubstituted derivatives of the pyrimidine scaffold were also prepared via reaction of the N3-amino derivatives with a number of monosaccharides followed by acetylation.Results:The anticancer activity of the synthesized compounds was studied against human liver cancer (HepG2) and RPE-1cell lines. Compounds 2a, 2b, 3a and 12 showed potent activities with IC50 results comparable to that of doxorubicin.Conclusion:Docking investigations into Cyclin-dependent kinase 2 (CDK-2) enzyme, a potential target for cancer medication, were also reported showing the possible binding interaction into the enzyme active site to support their activity behavior.

Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis

1995 ◽  
Vol 38 (14) ◽  
pp. 2681-2691 ◽  
Author(s):  
Angel R. Ortiz ◽  
M. Teresa Pisabarro ◽  
Federico Gago ◽  
Rebecca C. Wade
Keyword(s):  
Binding Energy ◽  
Energy Analysis ◽  
Drug Binding ◽  
Binding Affinities ◽  
Comparative Binding ◽  
Binding Energy Analysis

Methane Activation by (n=0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis

2019 ◽  
Vol 4 (27) ◽  
pp. 7912-7921
Author(s):  
Telles Cardoso Silva ◽  
Maíra dos Santos Pires ◽  
Alexandre Alves de Castro ◽  
Lívia Clara Tavares Lacerda ◽  
Marcus Vinícius Juliaci Rocha ◽  
...  
Keyword(s):  
Binding Energy ◽  
Electronic Properties ◽  
Energy Analysis ◽  
Methane Activation ◽  
Binding Energy Analysis

Molecular Docking Studies on the Anti-Fungal Activity of Allium Sativum (Garlic) Against Mucormycosis (Black Fungus) by BIOVIA Discovery Studio Visualizer 21.1.0.0

2021 ◽  
Author(s):  
Shaweta Sharma ◽  
Akhil Sharma ◽  
Utsav Gupta
Keyword(s):  
Binding Energy ◽  
Hydrogen Bonds ◽  
Docking Studies ◽  
Binding Energies ◽  
Inhibition Constant ◽  
Beta Glucan ◽  
Glucan Synthase ◽  
Fungal Protein ◽  
Discovery Studio ◽  
Black Fungi

Abstract Background: The COVID-19 pandemic is a major concern. However, its association and rising cases of mucormycosis, also known as black fungus make the scenario even more troublesome. In addition, no specific medication against mucormycosis/black fungus makes things even worse.Objective: Garlic phytoconstituents have shown remarkable antifungal properties against various fungal species in various studies. Thus, the objective of the study was to check the potency of garlic phytoconstituents against the 1,3-beta-glucan synthase fungal protein using in-silico methods.Method: Auto Dock was used to evaluate selected garlic phytochemical molecules against 1,3-beta-glucan synthase fungal protein, and Discovery studio visualizer was used to create 3D and 2D interaction photos.Results: Five out of 9 phytoconstituents were found to form conventional hydrogen bonds, and only alliin formed the highest number of hydrogen bonds. However, the binding energy and inhibition constant of all nine phytoconstituents were determined. Interestingly, Z-ajoene showed the lowest binding energy of -5.07 kcal/mol and inhibition constant of 192.57µM.Conclusion: The results of our investigation suggested that garlic phytochemicals can have a good impact against black fungi, pertaining to the significant binding energies of phytoconstituents during blind docking. Specifically, Z-ajoene could be a good alternate against black fungi. However, detailed research is required to explore the antifungal activity of garlic against mucormycosis.

Comparative binding energy analysis for binding affinity and target selectivity prediction

2009 ◽  
Vol 78 (1) ◽  
pp. 135-153 ◽  
Author(s):  
Stefan Henrich ◽  
Isabella Feierberg ◽  
Ting Wang ◽  
Niklas Blomberg ◽  
Rebecca C. Wade
Keyword(s):  
Binding Energy ◽  
Binding Affinity ◽  
Energy Analysis ◽  
Comparative Binding ◽  
Binding Energy Analysis
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