| Author | Alberto, Anael Viana Pinto | |
| Author | Ferreira, Natiele Carla da Silva | |
| Author | Soares, Rafael Ferreira | |
| Author | Alves, Luiz Anastacio | |
| Access date | 2020-11-30T18:54:36Z | |
| Available date | 2020-11-30T18:54:36Z | |
| Document date | 2020 | |
| Citation | ALBERTO, Anael Viana Pinto et al. Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources. Frontiers in Immunology, v. 11, Article 01221, 13p, Sept. 2020. | pt_BR |
| ISSN | 1664-3224 | pt_BR |
| URI | 11:01221. doi: 10.3389/fphar.2020.01221 | |
| URI | https://www.arca.fiocruz.br/handle/icict/44687 | |
| Language | eng | pt_BR |
| Publisher | Frontiers Media | pt_BR |
| Rights | open access | |
| Subject in Portuguese | Produtos naturais | pt_BR |
| Subject in Portuguese | Receptores P2 | pt_BR |
| Subject in Portuguese | Triagem virtual | pt_BR |
| Subject in Portuguese | Dinâmica molecular | pt_BR |
| Subject in Portuguese | Modelagem de homologia | pt_BR |
| Subject in Portuguese | Descoberta de drogas | pt_BR |
| Subject in Portuguese | Modelagem molecular | pt_BR |
| Title | Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources | pt_BR |
| Type | Article | |
| Abstract | P2 receptors are a family of transmembrane receptors activated by nucleotides and
nucleosides. Two classes have been described in mammals, P2X and P2Y, which are
implicated in various diseases. Currently, only P2Y12 has medicines approved for clinical use
as antiplatelet agents and natural products have emerged as a source of new drugs with
action on P2 receptors due to the diversity of chemical structures. In drug discovery, in silico
virtual screening (VS) techniques have become popular because they have numerous
advantages, which include the evaluation of thousands of molecules against a target,
usually proteins, faster and cheaper than classical high throughput screening (HTS). The
number of studies using VS techniques has been growing in recent years and has led to the
discovery of new molecules of natural origin with action on different P2X and P2Y receptors.
Using different algorithms it is possible to obtain information on absorption, distribution,
metabolism, toxicity, as well as predictions on biological activity and the lead-likeness of the
selected hits. Selected biomolecules may then be tested by molecular dynamics and, if
necessary, rationally designed or modified to improve their interaction for the target. The
algorithms of these in silico tools are being improved to permit the precision development of
newdrugs and, in the future, thisprocesswill take the front ofdrugdevelopment against some
central nervous system(CNS) disorders. Therefore, this reviewdiscusses the methodologies
of in silico tools concerning P2 receptors, aswell as future perspectives and discoveries, such
as the employment of artificial intelligence in drug discovery. | pt_BR |
| Affilliation | Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil. | pt_BR |
| Affilliation | Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil. | pt_BR |
| Affilliation | Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Genômica Funcional e Bioinformática. Rio de Janeiro, RJ, Brasil. | pt_BR |
| Affilliation | Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil. | pt_BR |
| Subject | Natural products | pt_BR |
| Subject | P2 receptors | pt_BR |
| Subject | Virtual screening | pt_BR |
| Subject | Molecular dynamics | pt_BR |
| Subject | Homology modeling | pt_BR |
| Subject | Drug discoverY | pt_BR |
| Subject | Molecular modelling | pt_BR |
