Computational modeling as a tool to investigate PPI: from drug design to tissue engineering
Autor/a
Perez, Juan J.
Pérez Antoñanzas, Roman
Perez, Alberto
Fecha de publicación
2021ISSN
2296-889X
Resumen
Protein-protein interactions (PPIs) mediate a large number of important regulatory pathways. Their modulation represents an important strategy for discovering novel therapeutic agents. However, the features of PPI binding surfaces make the use of structure-based drug discovery methods very challenging. Among the diverse approaches used in the literature to tackle the problem, linear peptides have demonstrated to be a suitable methodology to discover PPI disruptors. Unfortunately, the poor pharmacokinetic properties of linear peptides prevent their direct use as drugs. However, they can be used as models to design enzyme resistant analogs including, cyclic peptides, peptide surrogates or peptidomimetics. Small molecules have a narrower set of targets they can bind to, but the screening technology based on virtual docking is robust and well tested, adding to the computational tools used to disrupt PPI. We review computational approaches used to understand and modulate PPI and highlight applications in a few case studies involved in physiological processes such as cell growth, apoptosis and intercellular communication.
Tipo de documento
Artículo
Versión del documento
Versión publicada
Lengua
English
Materias (CDU)
61 - Medicina
Palabras clave
Proteïnes
Pèptids
Mètodes computacionals
Epítops
Enginyeria de teixits
Proteínas
Péptidos
Métodos computacionales
Epítopos
Ingeniería de tejidos
Proteins
Peptides
Computational methods
Epitopes
Tissue engineering
Páginas
20
Publicado por
Frontiers Media S.A.
Colección
8;
Publicado en
Frontiers in Molecular Biosciences
Citación
Perez, Juan J.; Antoñanzas Perez, Roman; Perez, Alberto. Computational modeling as a tool to investigate PPI: from drug design to tissue engineering. Frontiers in Molecular Biosciences, 2021, 8, 681617. Disponible en: <https://www.frontiersin.org/articles/10.3389/fmolb.2021.681617/full>. Fecha de acceso: 9 jun. 2021. DOI: 10.3389/fmolb.2021.681617
Número del acuerdo de la subvención
info:eu-repo/grantAgreement/ES/2PE/RYC2018-025977-I
info:eu-repo/grantAgreement/ES/2PE/RTI2018-096088-J-100
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Derechos
© 2021 Perez, Perez and Perez. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the originalauthor(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
Excepto si se señala otra cosa, la licencia del ítem se describe como https://creativecommons.org/licenses/by/4.0/