SPECTRAL ANALYSIS, QUANTUM CHEMICAL MODELLING AND MOLECULAR PROPERTY ANALYSIS OF 2,5-DINITROPHENOL USED IN DOCKING STUDY

2021 ◽  
Vol 8 (5) ◽  
Keyword(s):  
Spectral Analysis ◽  
Quantum Chemical ◽  
Docking Study ◽  
Molecular Property ◽  
Property Analysis ◽  
Chemical Modelling

Biosynthesis of Nitric Oxide—Quantum Chemical Modelling of Nω-Hydroxy-l-arginine Formation

1997 ◽  
Vol 3 (4) ◽  
pp. 609-613 ◽  
Author(s):  
Ewa Wasielewska ◽  
Malgorzata Witko ◽  
Grażyna Stochel ◽  
Zofia Stasicka
Keyword(s):  
Nitric Oxide ◽  
Quantum Chemical ◽  
Chemical Modelling

scholarly journals A new chemical compound with an unusual ratio of number of carbon and nitrogen atoms – C(N12): quantum-chemical modelling

RSC Advances ◽  
2021 ◽  
Vol 11 (57) ◽  
pp. 35974-35981
Author(s):  
Denis V. Chachkov ◽  
Oleg V. Mikhailov
Keyword(s):  
Chemical Compound ◽  
Quantum Chemical ◽  
Nitrogen Compounds ◽  
Carbon And Nitrogen ◽  
Chemical Modelling ◽  
Carbon Nitrogen Ratio ◽  
Nitrogen Ratio

The possibility of the existence of tetracyclic carbon–nitrogen compounds having the unusual carbon : nitrogen ratio 1 : 12, which is unknown for these elements at the present, was shown.

scholarly journals An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn

2018 ◽  
Vol 11 (3) ◽  
pp. 72 ◽  
Author(s):  
Mayara Teles Fujishima ◽  
Nayara Silva ◽  
Ryan Ramos ◽  
Elenilze Batista Ferreira ◽  
Kelton Santos ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Xanthine Oxidase ◽  
Quantum Chemical ◽  
Binding Free Energy ◽  
Chemical Constituents ◽  
Docking Study ◽  
Antioxidant Potential ◽  
Molecular Docking Study ◽  
Hydroalcoholic Extract ◽  
Curatella Americana

Reactive oxygen species (ROS) are continuously generated in the normal biological systems, primarily by enzymes as xanthine oxidase (XO). The inappropriate scavenging or inhibition of ROS has been considered to be linked with aging, inflammatory disorders, and chronic diseases. Therefore, many plants and their products have been investigated as natural antioxidants for their potential use in preventive medicine. The leaves and bark extracts of Curatella americana Linn. were described in scientific research as anti-inflammatory, vasodilator, anti-ulcerogenic, and hypolipidemic effects. So, the aim of this study was to evaluate the antioxidant potentials of leaf hydroalcoholic extract from C. americana (HECA) through the scavenging DPPH assay and their main chemical constituents, evaluated by the following quantum chemical approaches (DFT B3LYP/6-31G**): Maps of Molecular Electrostatic Potential (MEP), Frontier Orbital’s (HOMO and LUMO) followed by multivariate analysis and molecular docking simulations with the xanthine oxidase enzyme. The hydroalcoholic extract showed significant antioxidant activity by free radical scavenging probably due to the great presence of flavonoids, which were grouped in the PCA and HCA analysis with the standard gallic acid. In the molecular docking study, the compounds studied presented the binding free energy (ΔG) values close each other, due to the similar interactions with amino acids residues at the activity site. The descriptors Gap and softness were important to characterize the molecules with antioxidant potential by capturing oxygen radicals.

Vibrational spectral analysis of Sorafenib and its molecular docking study compared to other TKIs

2021 ◽  
pp. 131507
Author(s):  
Laurențiu Stăncioiu ◽  
Ana Maria Raluca Gherman ◽  
Ioana Brezeștean ◽  
Nicoleta Elena Dina
Keyword(s):  
Spectral Analysis ◽  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study
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