Evidence map›Paper›PMID 32890995›Full record

ArticleBioorganic chemistry2020

Molecular modelling guided design, synthesis and QSAR analysis of new small molecule non-lipid autotaxin inhibitors.

Souvik Banerjee, Derek D Norman, Shanshan Deng, Sayo O Fakayode, Sue Chin Lee, Abby L Parrill, Wei Li, Duane D Miller, Gabor J Tigyi

Open access · greenAbstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Bioorganic chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing papers in PubMed
0.4field-weighted citation impact, top 40% of its field
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed, 6 citations in OpenAlex.

  1. Article
  2. Designing Dual Inhibitors of Autotaxin-LPAR GPCR Axis.Molecules (Basel, Switzerland) · 2022
    Review
  3. Design and Development of Autotaxin Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2021
    Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

9 authors at 3 institutions in 1 country.

Souvik BanerjeeDepartment of Physical Sciences, University of Arkansas Fort Smith, Fort Smith, AR 72913, USA; Department of Physiology, College of Medicine, University of Tennessee Health Science Center, Memphis, TN 38163, USA; Department of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, TN 38163, USA. Electronic address: souvik.banerjee@uafs.edu.
Derek D NormanDepartment of Physiology, College of Medicine, University of Tennessee Health Science Center, Memphis, TN 38163, USA.
Shanshan DengDepartment of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, TN 38163, USA.
Sayo O FakayodeDepartment of Physical Sciences, University of Arkansas Fort Smith, Fort Smith, AR 72913, USA.
Sue Chin LeeDepartment of Physiology, College of Medicine, University of Tennessee Health Science Center, Memphis, TN 38163, USA.
Abby L ParrillDepartment of Chemistry, Computational Research on Material Institute, The University of Memphis, Memphis, TN 38152, USA.
Wei LiDepartment of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, TN 38163, USA.
Duane D MillerDepartment of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, TN 38163, USA. Electronic address: dmiller@uthsc.edu.
Gabor J TigyiDepartment of Physiology, College of Medicine, University of Tennessee Health Science Center, Memphis, TN 38163, USA. Electronic address: gtigyi@uthsc.edu.
University of Tennessee Health Science Center · USUniversity of Arkansas – Fort Smith · USUniversity of Memphis · US

Funding

Ligand Recognition by Phospholipid Growth Factor ReceptorsR01CA092160 · NCI · UNIVERSITY OF TENNESSEE HEALTH SCI CTR · PI TIGYI, GABOR J · 2001 to 2022
$5.9M
NCI NIH HHS R01 CA092160
6 · The paper itself

Abstract

The lysophospholipase D autotaxin (ATX) generates lysophosphatidic acid (LPA) that activates six cognate G-protein coupled receptors (GPCR) in cancerous cells, promoting their motility and invasion. Four novel compounds were generated aided by molecular docking guided design and synthesis techniques to obtain new dual inhibitors of ATX and the lysophosphatidic acid receptor subtype 1 (LPAR1). Biological evaluation of these compounds revealed two compounds, 10 and 11, as new ATX enzyme inhibitors with potencies in the range of 218-220 nM and water solubility (>100 µg/mL), but with no LPAR1 inhibitory activity. A QSAR model was generated that included four newly designed compounds and twenty-one additional compounds that we have reported previously. The QSAR model provided excellent predictability of the pharmacological activity and potency among structurally related drug candidates. This model will be highly useful in guiding the synthesis of new ATX inhibitors in the future.

Indexed as

AnimalsCell Line, TumorHumansLysophospholipase DMolecular Docking SimulationMolecular StructurePhosphodiesterase InhibitorsPhosphoric Diester HydrolasesProtein BindingPyransQuantitative Structure-Activity RelationshipRatsReceptors, Lysophosphatidic AcidLPAR1 protein, humanLysophospholipase DPhosphodiesterase InhibitorsPhosphoric Diester HydrolasesPyransReceptors, Lysophosphatidic AcidATXLPAR1 inhibitorMolecular dockingMorpholinePCAQSARSulfonamideTetrahydropyran

Identifiers

PMID32890995
PMCPMC8163515
OpenAlexW3081481896

What Socratic holds

Textmetadata
LicenceTDM
Read underepoch 390

Registered trials

None linked

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 Socratic graph.