In Silico Design and Selection of New Tetrahydroisoquinoline-Based CD44 Antagonist Candidates

In Silico Design and Selection of New Tetrahydroisoquinoline-Based CD44 Antagonist Candidates

CD44 promotes metastasis, chemoresistance, and stemness in different types of cancer and is a target for the development of new anti-cancer therapies. All CD44 isoforms share a common N-terminal domain that binds to hyaluronic acid (HA). Herein, we used a computational approach to design new potenti...

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Bibliographic Details
Main Authors: Angel J. Ruiz-Moreno, Atilio Reyes-Romero, Alexander Dömling, Marco A. Velasco-Velázquez
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Molecules
Subjects:
tetrahydroisoquinoline
CD44
computational combinatorial chemistry
pharmacophore
molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/26/7/1877

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