MaghrebDataLibMedV2, Main, Exploration, bibRecord, 000561

Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers

Identifieur interne : 000561 ( Main/Exploration ); précédent : 000560; suivant : 000562

Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers

Auteurs : Fatima Ghrifi [Maroc] ; Loubna Allam [Maroc] ; Lakhlili Wiame [Maroc] ; Azeddine Ibrahimi [Maroc]

Source :

Journal of Computational Biology [ 1066-5277 ] ; 2019.

RBID : PMC:6786334

Descripteurs français

KwdFr :
- Antinéoplasiques (composition chimique), Antinéoplasiques (pharmacologie), Curcumine (analogues et dérivés), Curcumine (pharmacologie), Humains (MeSH), Inhibiteurs de protéines kinases (composition chimique), Inhibiteurs de protéines kinases (pharmacologie), Protéines proto-oncogènes (antagonistes et inhibiteurs), Protéines proto-oncogènes (métabolisme), Relation quantitative structure-activité (MeSH), Récepteurs à activité tyrosine kinase (antagonistes et inhibiteurs), Récepteurs à activité tyrosine kinase (métabolisme), Simulation de docking moléculaire (MeSH), Tumeurs (enzymologie), Tumeurs (traitement médicamenteux).
MESH :
- analogues et dérivés : Curcumine.
- antagonistes et inhibiteurs : Protéines proto-oncogènes, Récepteurs à activité tyrosine kinase.
- composition chimique : Antinéoplasiques, Inhibiteurs de protéines kinases.
- enzymologie : Tumeurs.
- métabolisme : Protéines proto-oncogènes, Récepteurs à activité tyrosine kinase.
- pharmacologie : Antinéoplasiques, Curcumine, Inhibiteurs de protéines kinases.
- traitement médicamenteux : Tumeurs.
- Humains, Relation quantitative structure-activité, Simulation de docking moléculaire.

English descriptors

KwdEn :
- Antineoplastic Agents (chemistry), Antineoplastic Agents (pharmacology), Curcumin (analogs & derivatives), Curcumin (pharmacology), Humans (MeSH), Molecular Docking Simulation (MeSH), Neoplasms (drug therapy), Neoplasms (enzymology), Protein Kinase Inhibitors (chemistry), Protein Kinase Inhibitors (pharmacology), Proto-Oncogene Proteins (antagonists & inhibitors), Proto-Oncogene Proteins (metabolism), Quantitative Structure-Activity Relationship (MeSH), Receptor Protein-Tyrosine Kinases (antagonists & inhibitors), Receptor Protein-Tyrosine Kinases (metabolism).
MESH :
- chemical , analogs & derivatives : Curcumin.
- chemical , antagonists & inhibitors : Proto-Oncogene Proteins, Receptor Protein-Tyrosine Kinases.
- chemical , chemistry : Antineoplastic Agents, Protein Kinase Inhibitors.
- chemical , metabolism : Proto-Oncogene Proteins, Receptor Protein-Tyrosine Kinases.
- chemical , pharmacology : Antineoplastic Agents, Curcumin, Protein Kinase Inhibitors.
- drug therapy : Neoplasms.
- enzymology : Neoplasms.
- Humans, Molecular Docking Simulation, Quantitative Structure-Activity Relationship.

Abstract

AXL is an important drug target for cancers. Two-dimensional quantitative structure–activity relationship (2D-QSAR) tests were performed to elucidate a relationship between molecular structures and the activity of a series of 400 curcumin derivatives subjected to AXL kinase by ATP competition in the catalytic site. The partial least square regression method implanted in molecular operating environment software was applied to develop QSAR models, which were further validated for statistical significance by internal and external validation. The best model has proven to be statistically robust with a good predictive correlation ofR² = 0.996 and a significant cross-validation correlation coefficient ofq² = 0.707. Docking analysis reveled that three curcumin derivatives have the best affinity for AXL and formed a hydrogen bond with the important amino acid residues in the binding pocket. As treated in this article, the docking studies and 2D-QSAR approach will pave the way for the development of new drugs while highlighting curcumin and its derivatives.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6786334

DOI: 10.1089/cmb.2019.0052
PubMed: 31009237
PubMed Central: 6786334

Affiliations:

Maroc

Le document en format XML

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<front><div type="abstract" xml:lang="en"><title>Abstract</title>
<p><bold>AXL is an important drug target for cancers. Two-dimensional quantitative structure–activity relationship (2D-QSAR) tests were performed to elucidate a relationship between molecular structures and the activity of a series of 400 curcumin derivatives subjected to AXL kinase by ATP competition in the catalytic site. The partial least square regression method implanted in molecular operating environment software was applied to develop QSAR models, which were further validated for statistical significance by internal and external validation. The best model has proven to be statistically robust with a good predictive correlation of</bold>
<italic>R</italic>
<sup>2</sup>
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<italic>q</italic>
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Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers

Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure–Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers

Source :

Descripteurs français

English descriptors

Abstract

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