The Discovery and Development of New Liver Cancer Stem Cell Inhibitor: Exploitation of Molecular Modeling: QSAR Modeling, ADMETox, Molecular Docking, Biological Efficacity and Retrosynthesis - Couverture souple

MOUKHLISS, Youness; Maghat, Hamid; Bouachrine, Mohammed

 
9786208170325: The Discovery and Development of New Liver Cancer Stem Cell Inhibitor: Exploitation of Molecular Modeling: QSAR Modeling, ADMETox, Molecular Docking, Biological Efficacity and Retrosynthesis
Couverture souple
ISBN 10 : 620817032X ISBN 13 : 9786208170325
Editeur : LAP LAMBERT Academic Publishing, 2025

Synopsis

This study examined the possibility of using innovative isoxazole derivatives as agents for treating liver cancer, combining several computational methods. A reliable model (QSAR) was used to identify six compounds (Pr1-Pr6) with high anticancer activity compared to that of the anticancer drug SORAFENIB (SOR). The Lipinski characteristics and synthetic accessibility coefficient of the newly developed compounds suggest their potential for therapeutic use. Candidate Pr3 has a stronger binding affinity with the target receptors (PDB ID: 1QX3 and 2AR9) compared to the other compounds. The study of the transport of candidates through the tunnels linking the active site and the receptor surface allows their biological efficiencies to be compared. Computer-aided retrosynthesis enabled us to propose highly reliable sequences for the synthesis of the proposed drug candidates. The results provide valuable information on the potential use of these compounds for the treatment of liver cancer.

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Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2025
Langue
anglais
ISBN 10 
620817032X
ISBN 13 
9786208170325
Reliure
Broché
Nombre de pages
52
Coordonnées du fabricant
non disponible
Personne responsable
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