Identification of novel prolyl oligopeptidase inhibitors from resin of Boswella papyrifera (Del.) Hochst. and their mechanism: Virtual and biochemical studies.

Enzyme Inhibitors / pharmacology Kinetics Molecular Docking Simulation Molecular Dynamics Simulation Prolyl Oligopeptidases Resins, Plant
Boswella papyrifera In vitro assay Molecular docking Molecular dynamic simulation Prolyl oligopeptidase Structure-based pharmacophore modeling Virtual screening

Journal

International journal of biological macromolecules
ISSN: 1879-0003
Titre abrégé: Int J Biol Macromol
Pays: Netherlands
ID NLM: 7909578

Informations de publication

Date de publication:
31 Jul 2022
Historique:
received: 18 01 2022
revised: 22 05 2022
accepted: 01 06 2022
pubmed: 10 6 2022
medline: 24 6 2022
entrez: 9 6 2022
Statut: ppublish

Résumé

Prolyl endopeptidase or prolyl oligopeptidase (PEP or POP) is highly expressed in brain, and associated with autism spectrum disorders, dementia, aging and various psychological disorders, such as schizophrenia, mania, and neurodegeneration. To design highly potent and novel POP inhibitors, structure-based virtual screening was carried out using pharmacophore modeling and molecular docking studies. The docking based active compounds [incensole (1), incensole acetate (2), incensone (3), incensfuran (4), and epi-incensole acetate (5)] were selected and their dynamic behavior was studied through molecular dynamic simulation. Later, the top-ranked [predicted active, (1-5)] and lower-ranked [predicted in-active, (6-10)] compounds were tested by in-vitro assay. The in-vitro results showed that all top-ranked compounds (1-5) found significantly active against POP enzyme with IC

Identifiants

DOI: 10.1016/j.ijbiomac.2022.06.001 PMID: 35679958
pubmed: 35679958
pii: S0141-8130(22)01195-3
doi: 10.1016/j.ijbiomac.2022.06.001
pii:
doi:

Substances chimiques

Enzyme Inhibitors 0
Resins, Plant 0
Prolyl Oligopeptidases EC 3.4.21.26

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

751-767

Informations de copyright

Copyright © 2022. Published by Elsevier B.V.

Auteurs

Ajmal Khan (A)

Natural and Medical Sciences Research Center, University of Nizwa, P.O Box 33, Postal Code 616, Birkat Al Mauz, Nizwa, Oman.

Mohammad Waqas (M)

Natural and Medical Sciences Research Center, University of Nizwa, P.O Box 33, Postal Code 616, Birkat Al Mauz, Nizwa, Oman; Department of Biotechnology and Genetic Engineering, Hazara University Mansehra, Dhodial 21120, Pakistan.

Majid Khan (M)

Natural and Medical Sciences Research Center, University of Nizwa, P.O Box 33, Postal Code 616, Birkat Al Mauz, Nizwa, Oman; H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.

Sobia Ahsan Halim (SA)

Natural and Medical Sciences Research Center, University of Nizwa, P.O Box 33, Postal Code 616, Birkat Al Mauz, Nizwa, Oman.

Najeeb Ur Rehman (NU)

Natural and Medical Sciences Research Center, University of Nizwa, P.O Box 33, Postal Code 616, Birkat Al Mauz, Nizwa, Oman.

Ahmed Al-Harrasi (A)

Natural and Medical Sciences Research Center, University of Nizwa, P.O Box 33, Postal Code 616, Birkat Al Mauz, Nizwa, Oman. Electronic address: aharrasi@unizwa.edu.om.

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Identification of novel prolyl oligopeptidase...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Cinétique › Identification of novel prolyl oligopeptidase...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Identification of novel prolyl oligopeptidase...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Identification of novel prolyl oligopeptidase...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Peptide hydrolases › Endopeptidases › Prolyl-oligopeptidases › Identification of novel prolyl oligopeptidase...
questionsmedicales.fr › Mélanges complexes › Produits biologiques › Exsudats végétaux › Résines végétales › Identification of novel prolyl oligopeptidase...