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
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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 +2 more
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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 +9 more
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Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
Molecules, 2016 A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
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Chemical reactivity theory to analyze possible toxicity of microplastics: Polyethylene and polyester as examples. [PDF]
PLoS ONEMicro- and nanoplastics are widespread throughout the world. In particular, polyethylene (PE) and polyethylene terephthalate or polyester (PET) are two of the most common polymers, used as plastic bags and textiles.
Ana Martínez, Andrés Barbosa
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Heliyon, 2020 Conventional drugs used to treat Tuberculosis (TB) are becoming ineffective due to the occurrence of multiple drug resistant strains of tuberculosis (TB). This has made the TB disease a a serious global health dilemma. Hence, there is desperate necessity
Al Rey Villagracia +3 more
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Unveiling the electronic and thermodynamic properties of 2-furaldehyde semicarbazone derivatives: combined DFT and M-polynomial topological indices analysis [PDF]
Scientific ReportsIn the current research, quantum chemical calculations in terms of Density Functional Theory, DFT, were performed on 2-furaldehydesemicarbazone (FSC) and its derivatives, including 5MFSC, 5AFSC, 5DFSC, 5CFSC and 5NFSC, where M, A, D, C and N correspond ...
Suha Wazzan, Zaki Safi, Nuha Wazzan
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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 +6 more
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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 +2 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 +5 more
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