scholarly journals Computational Study of Uracil Tautomeric Forms in the Ribosome: The Case of Uracil and 5-Oxyacetic Acid Uracil in the First Anticodon Position of tRNA

2018 ◽  
Vol 122 (3) ◽  
pp. 1152-1160 ◽  
Author(s):  
Yossa Dwi Hartono ◽  
Mika Ito ◽  
Alessandra Villa ◽  
Lennart Nilsson
Keyword(s):  
Computational Study ◽  
Tautomeric Forms ◽  
Oxyacetic Acid

THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY

2011 ◽  
Vol 10 (03) ◽  
pp. 279-295 ◽  
Author(s):  
BASAK KOSAR
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Second Order ◽  
Functional Study ◽  
Tautomeric Forms ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

This work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2-[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy and entropy changes has been investigated with the enthalpy-entropy compensation.

scholarly journals Confirmed Mechanism for 1,8-Diaminonaphthalene and Ethyl Aroylpyrovate Derivatives Reaction, DFT/B3LYP, and Antimicrobial Activity of the Products

2018 ◽  
Vol 2018 ◽  
pp. 1-16 ◽  
Author(s):  
Sraa Abu-Melha
Keyword(s):  
Antimicrobial Activity ◽  
Reaction Mechanism ◽  
Spectral Data ◽  
Internal Energy ◽  
Computational Study ◽  
Causative Organism ◽  
Computational Technique ◽  
Simulation Procedure ◽  
Tautomeric Forms ◽  
Autodock 4.2

Two new series of perimidine derivatives were prepared from the reaction of 1,8-diaminonaphthalene with ethyl aroylpyrovate followed by coupling for the products. The structures, the mechanism, and the tautomeric forms of the products have been discussed on the basis of spectral data aided with the computational study. Applying Guassian09 software, the reaction mechanism was assured. The energy contents were computed after optimization for all proposed structures. The likely extracted compound has a reduced heat during formation and internal energy which coincides with experimental outcomes. The antimicrobial activity of all products was screened, and their results indicated the presence of five derivatives more potent than the reference drugs used. The simulation procedure was executed by Autodock 4.2 tools over the expected compounds yielded (12 and 21). This computational technique asserts on the drug behavior inside the causative organism proteins. The organisms here match with that used in the antimicrobial and antifungal study.

scholarly journals Embedding monomers and dimers of sulfonamide antibiotics into high silica zeolite Y: an experimental and computational study of the tautomeric forms involved

RSC Advances ◽  
2013 ◽  
Vol 3 (20) ◽  
pp. 7427 ◽  
Author(s):  
Ilaria Braschi ◽  
Geo Paul ◽  
Giorgio Gatti ◽  
Maurizio Cossi ◽  
Leonardo Marchese
Keyword(s):  
Zeolite Y ◽  
Computational Study ◽  
Sulfonamide Antibiotics ◽  
Tautomeric Forms ◽  
High Silica
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