In Silico Analysis of Amarisolide A

An in silico analysis was performed to assess whether there is a role of serotonin 5-HT_1A inhibitory receptors in producing the antihyperalgesic and antiallodynic effects of amarisolide A. The crystal structure of the compound amarisolide A was obtained from the PubChem database. The structure was protonated using the Avogadro software V1.2.0 (Avogadro Chemistry, Pittsburgh, PA, USA) at pH 7.4, and the minimum energy spatial configuration was subsequently determined using the Merck Molecular Force Field (MMFF94, Merck Research Laboratories, Boston, MA, USA). The protein structure of serotonin 5-HT_1A receptor (7E2X) was obtained from the Protein Data Bank (PDB, https://www.rcsb.org/ (accessed on 14 November 2022)), selecting a resolution of less than 3 Å. Then, the docking was performed with the CB-Dock tool [47 (link)]. The results of the CB-Dock tool software V2.0 (Structural Bioinformatics Research group, Chengdu, China) were contrasted with UCSF Chimera 1.16 (Resource for Biocomputing, Visualization, and Informatics University of California, San Francisco, CA, USA) to protein preparation and Autodock vina 1.1.2 (Oleg Trott, La Jolla, CA, USA).