A MOLECULAR DOCKING AND MOLECULAR DYNAMICS STUDY OF SEC-BUTYLBENZYL MANNOSIDES  AS POTENTIAL FIMH ANTIADHESIVE AGENTS

Alan CORONADO; Jesús BALDENEBRO-LÓPEZ; Diana VARGAS-HERNÁNDEZ

doi:10.24193/subbchem.2026.3.12

Authors

Alan CORONADO Departamento de Investigación en Polímeros y Materiales, Universidad de Sonora, Hermosillo, Sonora, México. * Corresponding author: cc.alan.coronado@gmail.com https://orcid.org/0000-0001-9906-7739
Jesús BALDENEBRO-LÓPEZ Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Los Mochis, Sinaloa, México
Diana VARGAS-HERNÁNDEZ Secihti-Universidad de Sonora, Hermosillo, Sonora, México

DOI:

https://doi.org/10.24193/subbchem.2026.3.12

Keywords:

Molecular Docking, Molecular Dynamics, Molecular Modeling

Abstract

The present work reports a computational study of three proposed molecules as potential antiadhesive agents targeting the FimH protein of Escherichia coli, and compares them with a molecule previously reported to have a higher binding affinity for this protein than mannosegive me. The aim of this work is to study if the proposed molecules should be considered for further studies as potential candidates to antiadhesive agents. These molecules are derived from the modification of mannose, intended to improve the binding affinity to the protein. Molecular docking simulations showed favorable docked conformations between the molecules and FimH, while the molecular dynamics study revealed that these conformations were stable under the time of the simulations. These computational results show the potential of these molecules as candidates to further studies as antiadhesive agents.

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