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Open AccessArticle

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

1
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain
2
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, 31136 Chih, Mexico
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Mar. Drugs 2018, 16(9), 302; https://doi.org/10.3390/md16090302
Received: 19 July 2018 / Revised: 15 August 2018 / Accepted: 23 August 2018 / Published: 28 August 2018
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. View Full-Text
Keywords: Mirabamides A–H; computational chemistry; conceptual DFT; chemical reactivity; bioactivity scores Mirabamides A–H; computational chemistry; conceptual DFT; chemical reactivity; bioactivity scores
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Frau, J.; Flores-Holguín, N.; Glossman-Mitnik, D. 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. Mar. Drugs 2018, 16, 302.

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