Computational Modeling to Explain Why 5,5-Diarylpentadienamides are TRPV1 Antagonists.

ABSTRACT: Several years ago, the crystallographic structures of the transient receptor potential vanilloid 1 (TRPV1) in the presence of agonists and antagonists were reported, providing structural information about its chemical activation and inactivation. TRPV1's activation increases the transport of calcium and sodium ions, leading to the excitation of sensory neurons and the perception of pain. On the other hand, its antagonistic inactivation has been explored to design analgesic drugs. The interactions between the antagonists 5,5-diarylpentadienamides (DPDAs) and TRPV1 were studied here to explain why they inactivate TRPV1. The present work identified the structural features of TRPV1-DPDA complexes, starting with a consideration of the orientations of the ligands inside the TRPV1 binding site by

SUBMITTER: Caballero J 

PROVIDER: S-EPMC8004144 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature