Complex Compound with Transitional Metal of AkwayBark (Drimys piperitaHook F.) as Low Molecular Weight Scavenging Antioxidant: A Computational Study

Abstract

Akway(Drimys piperitaHook f.) was known as an endogenous plant of Indonesia. This plant was investigated as a free radical scavenger based on paramagnetic prop-erties. This study aimed to identify the bioactive compound and the role of Fe metals ions to enhance the free radical scavenger capacity as Low molecular weight antioxi-dant (LWMA) of akway. This study was designed by ultra-performance liquid chro-matography (UPLC) coupled with ultra-high-resolution time of flight-mass spectrom-etry detector (TOF-MS), docking (Pyrex and Discovery Studio 2016 Client) and phar-macokinetic properties prediction (SwissADME). UPLC-TOF-MS analysis showed that herbal akwaybark has five molecular formula (C4H3N10O21-, C14H19N4O91-, C4H7N6O51-, C15H28NO31+, and C23H32NO71+). The docking was illustrated the com-plex binding akwayformula with Fe and its role as a metal donor and metal acceptor. It also confirmed on pharmacokinetics properties prediction which molecular com-pounds of akwayhave aqueous solubility. It meant the herbal akwaybark complexed to Fe could be a low molecular weight antioxidant and it could be escalated free radical scavenger capacity

Keywords

• akway
• antioxidant
• endogenous plant
• herbal medicine
• metal acceptor
• metal donor
• molecular formula