2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method

2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method

Quantitative Structure Activity Relationship (QSAR) analysis techniques are tools largely utilized in many research fields, including drug discovery processes.In this work electronic descriptors are calculated with the Gaussian 03W software using the DFT method with the BecKe 3-parameters exchange f...

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Bibliographic Details
Main Authors: Rania Kasmi, Elghalia Hadaji, Oussama Chedadi, Abdellah El Aissouq, Mohammed Bouachrine, Abdelkrim Ouammou
Format: Article
Language:English
Published: Elsevier 2020-08-01
Series:Heliyon
Subjects:
Pharmaceutical chemistry
Theoretical chemistry
DFT
Coumarin
MLR
Validation
Online Access:http://www.sciencedirect.com/science/article/pii/S240584402031358X

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