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Current Medicinal Chemistry

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ISSN (Online): 1875-533X

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Review Article

Virtual Screening and Molecular Docking: Discovering Novel c-KIT Inhibitors

Author(s): Fernanda Mello Tavares, Angela Cristina Gomes, Edson Mareco Assunção, João Luiz Sobral de Medeiros, Marcus T. Scotti, Luciana Scotti* and Hamilton Mitsugu Ishiki

Volume 29, Issue 2, 2022

Published on: 27 December, 2021

Page: [166 - 188] Pages: 23

DOI: 10.2174/0929867328666210915102920

Price: $65

Abstract

Gastrointestinal stromal tumors (GISTs) are unusual cancers, which are developed in specialized cells in the gastrointestinal tract wall. Various strategies involving single-agents, combinations, and rapid complementary inhibitor cycling are now being used to control such tumors. Based on promising early clinical trial experience, certain novel KIT and PDGFRA tyrosine kinase inhibitors have shown advanced clinical development. Resistance to tyrosine kinase inhibitors has brought immense difficulties, with patients now requiring additional therapeutic options. This review describes and discusses the last five years (2016-2020) in developing novel c-KIT kinase inhibitors using virtual screening and docking approaches. Computational techniques can be used to complement experimental studies to identify new candidate molecules for therapeutic use. Molecular modeling strategies allow the analysis of the required characteristics that compounds must have to effectively bind c-KIT. Through such analyses, it is possible to both discover and design novel inhibitors against cancer-related proteins that play a critical role in tumor development (including mutant strains). Docking showed potential in the detection of the key residues responsible for ligand recognition and is very helpful to understand the interactions in the active site that can be used to develop new compounds/classes of anticancer drugs and help millions of cancer patients.

Keywords: Novel c-Kit inhibitors, drug design, molecular docking, GISTs, PDGFRA, GA.

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