Molecular dynamics simulation of thermal activation of human TRPV1

Document Type : Original article

Authors

1 Sección de Estudios de Posgrado e Investigación, Escuela Nacional de Medicina y Homeopatía, Instituto Politécnico Nacional, Ciudad de México, México

2 Departamento de Psiquiatría y Salud Mental, Facultad de Medicina, UNAM, Ciudad de México, México

3 Posgrado en Ciencias Genómicas, Universidad Autónoma de la Ciudad de México, Ciudad de México, México

Abstract

TRPV1 (Transient Receptor Potential Vanilloid 1) is a non-selective ion channel that responds to various thermal, chemical, mechanical, and ligand stimuli. It is expressed in various tissues, mainly in nociceptive neurons, adipocytes, and other cell types. This channel is involved in pain and temperature transition processes, although it has recently been implicated in adipocyte browning processes. That is why the study of this receptor has increased in recent years to understand the process of activation and inactivation by various stimuli. In this work, we focus on modeling a complete channel of human TRPV1 (hTRPV1), the structural changes, and especially the behavior of the pore when this protein is subjected to high temperatures (400 K). We report that when molecular dynamics simulate hTRPV1 at 400 K, it suffers an increase in the diameter of the two gates reported elsewhere in the pore, suggesting the opening of the channel. In this work, we describe the structural changes in the entire protein, concomitant to those in the pore, favoring this process, which might be associated with its biological activity.

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