In silico investigation into the interactions between murine 5-HT3 receptor and the principle active compounds of ginger (Zingiber officinale).

摘要: Gingerols and shogaols are the primary non-volatile actives within ginger (Zingiber officinale). These compounds have demonstrated in vitro to exert 5-HT3 receptor antagonism which could benefit chemotherapy-induced nausea vomiting (CINV). The site mechanism of action by these interact with is not fully understood although research indicates they may bind a currently unidentified allosteric binding site. Using silico techniques, such as molecular docking GRID analysis, we characterized recently available murine identifying sites strong interaction particular functional groups at both orthogonal (serotonin) proposed situated interface between transmembrane region extracellular domain. were assessed concurrently top-scoring poses docked ligands included key active gingerols, dehydroshogaols well competitive antagonists (e.g. setron class pharmacologically drugs), serotonin its structural analogues, curcumin capsaicin, non-competitive decoys. Unexpectedly, found that their analogs generally outscored other sites. Our results correlated previous site-directed mutagenesis studies residues. We identified new residues important for compounds. Overall, suggest analogues possess high affinity Notwithstanding limitations theoretical analyses, act competitively or non-competitively has been shown palonosetron modulators CYS loop receptors.