Computational modeling as a tool to investigate PPI: from drug design to tissue engineering
Author
Perez, Juan J.
Pérez Antoñanzas, Roman
Perez, Alberto
Publication date
2021ISSN
2296-889X
Abstract
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.
Document Type
Article
Document version
Published version
Language
English
Subject (CDU)
61 - Medical sciences
Keywords
Proteïnes
Pèptids
Mètodes computacionals
Epítops
Enginyeria de teixits
Proteínas
Péptidos
Métodos computacionales
Epítopos
Ingeniería de tejidos
Proteins
Peptides
Computational methods
Epitopes
Tissue engineering
Pages
20
Publisher
Frontiers Media S.A.
Collection
8;
Is part of
Frontiers in Molecular Biosciences
Citation
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
Grant agreement number
info:eu-repo/grantAgreement/ES/2PE/RYC2018-025977-I
info:eu-repo/grantAgreement/ES/2PE/RTI2018-096088-J-100
This item appears in the following Collection(s)
- Ciències de la Salut [740]
Rights
© 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.
Except where otherwise noted, this item's license is described as https://creativecommons.org/licenses/by/4.0/