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Current Medicinal Chemistry

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ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

Review Article

A Computational Perspective on Molecular Recognition by Galectins

Author(s): Reyes Núñez-Franco, Francesca Peccati and Gonzalo Jiménez-Osés*

Volume 29, Issue 7, 2022

Published on: 04 August, 2021

Page: [1219 - 1231] Pages: 13

DOI: 10.2174/0929867328666210804093058

Price: $65

Abstract

This article presents an overview of recent computational studies dedicated to the analysis of binding between galectins and small-molecule ligands. We first present a summary of the most popular simulation techniques adopted for calculating binding poses and binding energies and then discuss relevant examples reported in the literature for the three main classes of galectins (dimeric, tandem, and chimera). We show that simulation of galectin-ligand interactions is a mature field that has proven invaluable for completing and unraveling experimental observations. Future perspectives to further improve the accuracy and cost-effectiveness of existing computational approaches will involve the development of new schemes to account for solvation and entropy effects, which represent the main current limitations to the accuracy of computational results.

Keywords: Galectins, molecular recognition, computational glycobiology, molecular dynamics, docking, binding energy.

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