A spectroscopic and in silico analysis of the interactions between sinigrin and allyl isothiocyanate with common metal ions

• Main Author: Gutierrez, Bernard Jude M.
• Format: text
• Published: Animo Repository 2019
• Subjects: Metal ions; Glucosinolates; Chemistry; Medicinal-Pharmaceutical Chemistry; Physical Sciences and Mathematics
• Online Access: https://animorepository.dlsu.edu.ph/etd_masteral/5837; https://animorepository.dlsu.edu.ph/cgi/viewcontent.cgi?article=12675&context=etd_masteral
• Institution: De La Salle University

Glucosinolates are a family of compounds present in many agriculturally-important plants, primarily in members of Brassicaceae vegetables such as cabbages and broccoli. Their hydrolysis products, the isothiocyanates, have been found to have medicinal properties, such as anti-inflammatory and anti-cancer effects. While the metabolic fate of glucosinolates and their related isothiocyantes are properly documented, their interactions with many chemical species in vivo are poorly understood, especially in cases where such interactions may inhibit the bioavailability and effectivity of these compounds. In this work, the interactions between a glucosinolate, sinigrin, and its isothiocyanate, allyl isothiocyanate, with three metal ions common in the human body, namely, ferric ion (Fe III), zinc ion (ZN II) and cupric ion (Cu II) are explored using UV-Vis and mass spectroscopy, as well as in silico techniques such as molecular modelling and docking. The results show that while there would be no inhibitory effect of formation of complexes between these ions and the compounds being explored, the possibility of these complexes forming is infinitesimally small.