Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A⁻H Peptides of Marine Origin Studied by Means of Conceptual DFT

Marine Drugs
Juan FrauDaniel Glossman-Mitnik

Abstract

The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A⁻H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor Δ f ( r ) , respectively. Additionally, the p K a values for the different peptides are predicted with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases. Finally, the bioactivity scores for the Mirabamides A⁻H are predicted through different methodologies.

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Citations

Sep 14, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norma Flores-HolguínDaniel Glossman-Mitnik
Sep 17, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norma Flores-HolguínDaniel Glossman-Mitnik
Mar 25, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Juan FrauDaniel Glossman-Mitnik
Jul 28, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Norma Flores-HolguínDaniel Glossman-Mitnik
Jul 22, 2019·BMC Research Notes·Norma Flores-HolguínDaniel Glossman-Mitnik
Dec 20, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ubale Panchsheela AshokDaniel Glossman-Mitnik
Dec 8, 2020·ACS Omega·Daniel Glossman-Mitnik, Jorge I Martínez-Araya

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