Foundations and recent developments on molecular quantum similarity

1995 ◽  
pp. 31-62 ◽  
Author(s):  
Emili Besalú ◽  
Ramon Carbó ◽  
Jordi Mestres ◽  
Miquel Solà
Keyword(s):  
Quantum Similarity ◽  
Recent Developments ◽  
Molecular Quantum Similarity

scholarly journals Adenosine Derivates as Antioxidant Agents: Synthesis, Characterization, in Vitro Activity, and Theoretical Insights

Antioxidants ◽  
2019 ◽  
Vol 8 (10) ◽  
pp. 468 ◽  
Author(s):  
Francisco Valdes ◽  
Nelson Brown ◽  
Alejandro Morales-Bayuelo ◽  
Luis Prent-Peñaloza ◽  
Margarita Gutierrez
Keyword(s):  
Antioxidant Properties ◽  
Free Radical Scavengers ◽  
Pharmacokinetic Parameters ◽  
Quantum Similarity ◽  
Antioxidant Agents ◽  
Molecular Quantum Similarity ◽  
Adenosine Derivatives ◽  
Oxidative Processes ◽  
Theoretical Analyses

In this work, we present results about the synthesis and the antioxidant properties of seven adenosine derivatives. Four of these compounds were synthesized by substituting the N6-position of adenosine with aliphatic amines, and three were obtained by modification of the ribose ring. All compounds were obtained in pure form using column chromatography, and their structures were elucidated by infrared spectroscopy (IR) and Nuclear Magnetic Resonance (NMR). All adenosine derivatives were further evaluated in vitro as free radical scavengers. Our results show that compounds 1c, 3, and 5 display a potent antioxidant effect compared with the reference compound ascorbic acid. In addition, the absorption, distribution, metabolism and excretion (ADME) calculations show favorable pharmacokinetic parameters for the set of compounds analyzed, which guarantees their suitability as potential antioxidant drugs. Furthermore, theoretical analyses using Molecular Quantum Similarity and reactivity indices were performed in order to discriminate the different reactive sites involved in oxidative processes.

scholarly journals Molecular quantum similarity using conceptual DFT descriptors

2005 ◽  
Vol 117 (5) ◽  
pp. 425-435 ◽  
Author(s):  
Patrick Bultinck ◽  
Ramon Carbó-Dorca
Keyword(s):  
Conceptual Dft ◽  
Quantum Similarity ◽  
Molecular Quantum Similarity

scholarly journals Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

2014 ◽  
Vol 2014 ◽  
pp. 1-10 ◽  
Author(s):  
Alejandro Morales-Bayuelo ◽  
Ricardo Vivas-Reyes
Keyword(s):  
Electric Field ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Point Group ◽  
Quantum Similarity ◽  
Local Similarity ◽  
Functional Theory ◽  
Effect Theory ◽  
Molecular Quantum Similarity ◽  
Euclidean Distances

A theoretical study on the molecular polarization of thiophene and furan under the action of an electric field using Local Quantum Similarity Indexes (LQSI) was performed. This model is based on Hirshfeld partitioning of electron density within the framework of Density Functional Theory (DFT). Six local similarity indexes were used: overlap, overlap-interaction, coulomb, coulomb-interaction, Euclidian distances of overlap, and Euclidean distances of coulomb. In addition Topo-Geometrical Superposition Algorithm (TGSA) was used as a method of alignment. This method provides a straightforward procedure to solve the problem of molecular relative orientation. It provides a tool to evaluate molecular quantum similarity, enabling the study of structural systems, which differ in only one atom such as thiophene and furan (point group C2v) and cyclopentadienyl molecule (point group D5h). Additionally, this model can contribute to the interpretation of chemical bonds, and molecular interactions in the framework of the solvent effect theory.

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