An alignment-independent three-dimensional quantitative structure-activity relationship study on ron receptor tyrosine kinase inhibitors

• Published in: Journal of bioinformatics and computational biology Vol. 20; no. 3; p. 2250015
• Main Authors: Zarei, Omid, Raeppel, Stéphane L, Hamzeh-Mivehroud, Maryam
• Format: Journal Article
• Language: English
• Published: Singapore 01.06.2022
• Subjects: Protein Kinase Inhibitors - pharmacology; Quantitative Structure-Activity Relationship; Receptor Protein-Tyrosine Kinases - metabolism; RON; 3D QSAR; cancer; receptor tyrosine kinase
• ISSN: 1757-6334
• DOI: 10.1142/S0219720022500159

Recepteur d'Origine Nantais known as RON is a member of the receptor tyrosine kinase (RTK) superfamily which has recently gained increasing attention as cancer target for therapeutic intervention. The aim of this work was to perform an alignment-independent three-dimensional quantitative structure-activity relationship (3D QSAR) study for a series of RON inhibitors. A 3D QSAR model based on GRid-INdependent Descriptors (GRIND) methodology was generated using a set of 19 compounds with RON inhibitory activities. The generated 3D QSAR model revealed the main structural features important in the potency of RON inhibitors. The results obtained from the presented study can be used in lead optimization projects for designing of novel compounds where inhibition of RON is needed.