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Article

Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

1
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico
2
Departament de Química, Universitat de les Illes Balears, E-07122 Palma de Malllorca, Spain
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Mar. Drugs 2020, 18(9), 478; https://doi.org/10.3390/md18090478
Received: 28 August 2020 / Revised: 16 September 2020 / Accepted: 17 September 2020 / Published: 20 September 2020
(This article belongs to the Special Issue Virtual Screening of Marine Natural Products)
This work presents the results of a computational study of the chemical reactivity and bioactivity properties of the members of the theopapuamides A-D family of marine peptides by making use of our proposed methodology named Computational Peptidology (CP) that has been successfully considered in previous studies of this kind of molecular system. CP allows for the determination of the global and local descriptors that come from Conceptual Density Functional Theory (CDFT) that can give an idea about the chemical reactivity properties of the marine natural products under study, which are expected to be related to their bioactivity. At the same time, the validity of the procedure based on the adoption of the KID (Koopmans In DFT) technique, as well as the MN12SX/Def2TZVP/H2O model chemistry is successfully verified. Together with several chemoinformatic tools that can be used to improve the process of virtual screening, some additional properties of these marine peptides are identified related to their ability to behave as useful drugs. With the further objective of analyzing their bioactivity, some useful parameters for future QSAR studies, their predicted biological targets, and the ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) parameters related to the theopapuamides A-D pharmacokinetics are also reported. View Full-Text
Keywords: theopapuamides A-D; virtual screening; chemoinformatics; conceptual DFT; computational peptidology; bioavailability; bioactivity scores; ADME theopapuamides A-D; virtual screening; chemoinformatics; conceptual DFT; computational peptidology; bioavailability; bioactivity scores; ADME
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MDPI and ACS Style

Flores-Holguín, N.; Frau, J.; Glossman-Mitnik, D. Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology. Mar. Drugs 2020, 18, 478. https://doi.org/10.3390/md18090478

AMA Style

Flores-Holguín N, Frau J, Glossman-Mitnik D. Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology. Marine Drugs. 2020; 18(9):478. https://doi.org/10.3390/md18090478

Chicago/Turabian Style

Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. 2020. "Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology" Marine Drugs 18, no. 9: 478. https://doi.org/10.3390/md18090478

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