An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach.
Computational peptidology
Conceptual DFT
Molecular docking
Molecular modeling
Parkinson’s disease
Quorum sensing peptides
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
05 Jul 2022
05 Jul 2022
Historique:
received:
05
04
2022
accepted:
30
05
2022
entrez:
5
7
2022
pubmed:
6
7
2022
medline:
7
7
2022
Statut:
epublish
Résumé
Peptides are currently the most promising lead molecules. Quorum sensing peptides have a variety of structural features and are regularly exposed to post-translational modifications. Antiparkinsonian drugs lose their efficacy after a long period of use, and patients develop motor problems such as drug-induced dyskinesia (DIDs). The interaction between PDE10A and cAMP is necessary for dopamine neurotransmission and may play a role in Parkinson's disease pathogenesis. cAMP and cGMP are cyclic nucleotides that act as secondary messengers in the signal transduction pathway, influencing a range of CNS activities. PDE enzymes hydrolyze phosphodiester bonds to break down cAMP and cGMP, allowing them to control intracellular levels of these second messengers effectively. PDE expression, and hence cyclic nucleotide levels and their downstream targets, may change with age and in numerous age-related illnesses, including Parkinson's disease, according to mounting evidence. At the peak of dyskinesias, cyclic nucleotide levels were lower, and using phosphodiesterase inhibitors before antiparkinsonian medicines reduced the severity of dyskinesias. In a recent study, PapRIV was found to have the ability to activate BV-2 microglia cells, indicating that this quorum sensing peptide may play a role in gut-brain contact. As a result of the current in silico work, mainly focused on QSPs as a lead molecule for inhibiting PDE10A, the SRNAT QSP sequence has been a potent molecule in molecular docking and molecular dynamics simulations. Furthermore, we can test the efficiency of therapeutic components in vitro and in vivo utilizing this computational approach against PDE10A.
Identifiants
pubmed: 35789297
doi: 10.1007/s00894-022-05176-x
pii: 10.1007/s00894-022-05176-x
doi:
Substances chimiques
Peptides
0
PDE10A protein, human
EC 3.1.4.-
Phosphoric Diester Hydrolases
EC 3.1.4.-
Cyclic GMP
H2D2X058MU
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
209Subventions
Organisme : King Saud University
ID : RSP-2021/120
Commentaires et corrections
Type : ErratumIn
Informations de copyright
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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