Multitargeted Molecular Docking and Dynamic Simulation Studies of Bioactive Compounds from

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Molecular Docking Simulation Alzheimer Disease / drug therapy Rosmarinus / metabolism Cholinesterase Inhibitors / chemistry Amyloid beta-Peptides / therapeutic use Synapsins / therapeutic use Acetylcholinesterase / metabolism Molecular Dynamics Simulation
AChE Alzheimer’s disease BACE I Rosmarinus officinalis Synapsin I, II, III docking

Journal

Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009

Informations de publication

Date de publication:
25 Oct 2022
Historique:
received: 15 08 2022
revised: 09 09 2022
accepted: 13 09 2022
entrez: 11 11 2022
pubmed: 12 11 2022
medline: 15 11 2022
Statut: epublish

Résumé

Alzheimer's disease (AD) has been associated with the hallmark features of cholinergic dysfunction, amyloid beta (Aβ) aggregation and impaired synaptic transmission, which makes the associated proteins, such as β-site amyloid precursor protein cleaving enzyme 1 (BACE I), acetylcholine esterase (AChE) and synapsin I, II and III, major targets for therapeutic intervention. The present study investigated the therapeutic potential of three major phytochemicals of

Identifiants

DOI: 10.3390/molecules27217241 PMID: 36364071 PMC: PMC9653785
pubmed: 36364071
pii: molecules27217241
doi: 10.3390/molecules27217241
pmc: PMC9653785
pii:
doi:

Substances chimiques

Amyloid Precursor Protein Secretases EC 3.4.-
Aspartic Acid Endopeptidases EC 3.4.23.-
Cholinesterase Inhibitors 0
Amyloid beta-Peptides 0
Synapsins 0
Acetylcholinesterase EC 3.1.1.7

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Subventions

Organisme : Higher Education Commission
ID : 5019

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Auteurs

Fatima Javed Mirza (FJ)

Neurobiology Laboratory, Atta ur Rahman School of Applied Biosciences, National University of Sciences and Technology, Islamabad 44000, Pakistan.

Saadia Zahid (S)

Neurobiology Laboratory, Atta ur Rahman School of Applied Biosciences, National University of Sciences and Technology, Islamabad 44000, Pakistan.
ORCID: 0000-0003-1667-554X

Sanila Amber (S)

Neurobiology Laboratory, Atta ur Rahman School of Applied Biosciences, National University of Sciences and Technology, Islamabad 44000, Pakistan.
Neurobiology Laboratory, Atta ur Rahman School of Applied Biosciences, National University of Sciences and Technology, Islamabad 44000, Pakistan.

Hira Jabeen (H)

Center for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TH, UK.

Noreen Asim (N)

Institute of Biotechnology and Genetic Engineering, The University of Agriculture, Peshawar 25130, Pakistan.

Syed Adnan Ali Shah (SA)

Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia.
Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia.
ORCID: 0000-0002-8142-5013

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Classifications MeSH

questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Peptide hydrolases › Endopeptidases › Amyloid precursor protein secretases › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Peptide hydrolases › Endopeptidases › Aspartic acid endopeptidases › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Troubles mentaux › Troubles neurocognitifs › Démence › Maladie d'Alzheimer › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Eucaryotes › Viridiplantae › Streptophyta › Embryophyta › Tracheobionta › Magnoliopsida › Lamiales › Lamiaceae › Rosmarinus › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Effets physiologiques des médicaments › Agents neuromédiateurs › Agents cholinergiques › Anticholinestérasiques › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines membranaires › Peptides bêta-amyloïdes › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Phosphoprotéines › Synapsine › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Carboxylic ester hydrolases › Cholinesterases › Acetylcholinesterase › Multitargeted Molecular Docking and Dynamic...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Multitargeted Molecular Docking and Dynamic...