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Open AccessArticle

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

1
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31136, Mexico
2
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Molecules 2019, 24(18), 3312; https://doi.org/10.3390/molecules24183312
Received: 8 August 2019 / Revised: 5 September 2019 / Accepted: 7 September 2019 / Published: 11 September 2019
(This article belongs to the Special Issue Computational Methods for Drug Discovery and Design)
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group. View Full-Text
Keywords: Papuamides; Chemical Reactivity Theory; pKa; bioavailability; bioactivity scores Papuamides; Chemical Reactivity Theory; pKa; bioavailability; bioactivity scores
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Flores-Holguín, N.; Frau, J.; Glossman-Mitnik, D. Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs. Molecules 2019, 24, 3312.

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