Results 1 to 10 of about 209,845 (198)

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors [PDF]

Molecules, 2017
Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of ...
Juan Frau, Daniel Glossman-Mitnik
doaj   +7 more sources

Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin [PDF]

Molecules, 2019
This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT,
Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik   +2 more
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]

Molecules, 2016
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
doaj   +4 more sources

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

Frontiers in Chemistry, 2022
In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Carlos Cárdenas, Paul W. Ayers   +9 more
doaj   +4 more sources

Photogeneration of singlet oxygen catalyzed by hexafluoroisopropanol for selective degradation of dyes

iScience, 2023
Summary: Singlet oxygen (1O2) shows great potential for selective degradation of dyes in environmental remediation of wastewater. In this study, we showcased that 1O2 can be effectively generated from an anion complex composed of deprotonated ...
Jia Han, Lei Wang, Wenjin Cao, Qinqin Yuan, Xiaoguo Zhou, Shilin Liu, Xue-Bin Wang   +6 more
doaj   +1 more source

Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential

Pharmaceuticals, 2023
Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch
Norma Flores-Holguín, Joan S. Salas-Leiva, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Chemical reactivity theory to analyze possible toxicity of microplastics: Polyethylene and polyester as examples [PDF]

PLoS ONE
Ana Martínez, Andrés Barbosa
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Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs

Marine Drugs, 2022
As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has been
Norma Flores-Holguín, Joaquín Ortega-Castro, Juan Frau, Daniel Glossman-Mitnik   +3 more
doaj   +1 more source

Fundamental Discrepancy of Chemical Reactivity of Tricalcium Oxy Silicate (alite), Dicalcium Silicate (Belite), and Their Polymorphs: A Density Functional Theory Study

International Journal of Concrete Structures and Materials, 2022
Tricalcium oxy silicate (C3S) and dicalcium silicate (C2S) are the major constituents of cement. In this study, the reactivity of polymorphs of calcium silicates is quantitatively investigated using Density Functional Theory.
Seungchan Kim, Yangwoo Lee, J. Plank, Juhyuk Moon   +3 more
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Comparative Study of Planar Octahedron Molecular Structure via Eccentric Invariants

Molecules, 2023
A branch of graph theory that makes use of a molecular graph is called chemical graph theory. Chemical graph theory is used to depict a chemical molecule. A graph is connected if there is an edge between every pair of vertices.
Zheng-Qing Chu, Haidar Ali, Didar Abdulkhaleq Ali, Muhammad Nadeem, Syed Ajaz K. Kirmani, Parvez Ali   +5 more
doaj   +1 more source