Evidence map›Paper›PMID 27966018›Full record

ArticleJournal of molecular modeling2017

Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study.

Jitendra Kumar, Tarana Umar, Tasneem Kausar, Mohammad Mobashir, Shahid M Nayeem, Nasimul Hoda

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Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

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0cells of the map it votes in
3citing papers in PubMed
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1 · What the graph read from it

What it found

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2 · The registry

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3 · Its place in the literature

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3 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

6 authors.

Jitendra KumarDepartment of Chemistry, Jamia Millia Islamia, Central University, New Delhi, India, 110025.
Tarana UmarDepartment of Chemistry, Jamia Millia Islamia, Central University, New Delhi, India, 110025.
Tasneem KausarDepartment of Chemistry, Aligarh Muslim University, Aligarh, UP, India.
Mohammad MobashirDepartment of Chemistry, Jamia Millia Islamia, Central University, New Delhi, India, 110025.
Shahid M NayeemDepartment of Chemistry, Aligarh Muslim University, Aligarh, UP, India. msnayeem.ch@amu.ac.in.
Nasimul HodaDepartment of Chemistry, Jamia Millia Islamia, Central University, New Delhi, India, 110025. nhoda@jmi.ac.in.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The phosphodiesterase (PDE) family of proteins are important regulators of signal transduction, which they achieve by controlling the secondary messengers cyclic AMP (cAMP) and cyclic GMP (cGMP). cAMP and cGMP are involved in many critical intracellular processes such as gene transcription, kinase activation, signal transduction in learning and memory, and channel function as secondary messengers. The involvement of PDEs in neuronal communication has made them important therapeutic targets. Considering the recent discovery that PDE2A inhibition can improve cognitive functioning, a combined molecular dynamics simulation and scoring and docking study was carried out to identify selective inhibitors of PDE2A that specifically interact with the recently discovered hydrophobic groove in PDE2A. Using the X-ray crystal structure of PDE2A (from PDB ID: 4HTX), we investigated the binding modes of a range of promising inhibitors based on the known PDE2A inhibitor BAY60-7550 to PDE2A. Graphical abstract The lead molecule showing highest MMPBSA binding energy with 2D and 3D binding pose in hydrophobic groove.

Indexed as

Amino Acid MotifsCatalytic DomainCrystallography, X-RayCyclic AMPCyclic GMPCyclic Nucleotide Phosphodiesterases, Type 2HumansHydrophobic and Hydrophilic InteractionsImidazolesKineticsMolecular Docking SimulationMolecular Dynamics SimulationNootropic AgentsPhosphodiesterase InhibitorsPhosphorylationProtein Binding2-(3,4-dimethoxybenzyl)-7-(1-(1-hydroxyethyl)-4-phenylbutyl)-5-methylimidazo(5,1-f)(1,2,4)triazin-4 (3H)-oneCyclic AMPCyclic GMPCyclic Nucleotide Phosphodiesterases, Type 2ImidazolesNootropic AgentsPDE2A protein, humanPhosphodiesterase InhibitorsTriazinesBAY60-7550HydrophobicMolecular dynamics simulationPDE2A

Identifiers

PMID27966018

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.