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Molecular docking analysis of a dermatan sulfate tetra-saccharide to human alpha-L-iduronidase



Darinka P. Durán-Gutiérrez1, Marisol López-Hidalgo1, Iliana M. Peña-Gomar2, Absalom Zamorano-Carrillo1, Mónica L. Gómez-Esquivel1, José L. Castrejón-Flores3 & César A. Reyes-López1,*



1Sección de Estudios de Posgrado e Investigación, ENMyH, Instituto Politécnico Nacional, Guillermo Massieu Helguera, No. 239, Fracc. "La Escalera", Ticomán, C.P. 07320, Mexico City, Mexico; 2Departamento de Genética, Hospital IMSS-Bienestar Cuajimalpa, Cuajimalpa de Morelos, Mexico City, Mexico; 3Instituto Politécnico Nacional, Unidad Profesional Interdisciplinaria de Biotecnología, Gustavo A. Madero, Mexico City, Mexico;



Darinka P. Durán-Gutiérrez - E-mail: ddurang1804@alumno.ipn.mx

Marisol López-Hidalgo - E-mail: malopezh@ipn.mx

Iliana M. Peña-Gomar - E-mail: ilemonsepg@gmail.com

Absalom Zamorano-Carrillo - E-mail: azamorano@ipn.mx

Mónica L. Gómez-Esquivel - E-mail: mgomeze@ipn.mx

José L. Castrejón-Flores - E-mail: jlcastrejon@ipn.mx

César A. Reyes-López – E-mail: careyes@ipn.mx


Article Type

Research Article



Received December 1, 2023; Revised December 31, 2023; Accepted December 31, 2023, Published December 31, 2023



Human alpha-L-iduronidase (IDUA) is a 653 amino acid protein involved in the sequential degradation of glycos-amino-glycans (GAG), heparan sulfate (HS), and dermatan sulfate (DS). Some variants in the IDUA gene produce a deficient enzyme that causes un-degraded DS and HS to accumulate in multiple tissues, leading to an organ dysfunction known as muco-poly-saccharidosis type I (MPS I). Molecular and catalytic activity assays of new or rare variants of IDUA do not predict the phenotype that a patient will develop. Therefore, it is of interest to describe the molecular docking analysis, to locate binding regions of DS to IDUA to better understand the effect of a variant on MPS I development. The results presented herein demonstrate the presence of a polar/acidic catalytic site and a basic region in the putative binding site of DS to IDUA. Further, synthetic substrate docking with the enzyme could help in the predictions of the MPS I phenotype.



Molecular docking, structures, dermatan sulfate tetrasaccharide, human alpha-L-iduronidase, IDUA, GAG, MPS I



Durán-Gutiérrez et al. Bioinformation 19(12): 1116-1123 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.