In-Silico Investigation of Beta-Cyclodextrin as a Stabilizer for Pineapple Peel Extract Mediated Silver Nanoparticles

Abstract

Pineapple peel waste was used in this study as a source of ferulic acid that has antioxidant and antibacterial properties. Pineapple peel extract can be used as a bioreductor in the synthesis of silver nanoparticles (AgNPs). Beta cyclodextrins are often added as stabilizers in the synthesis of AgNPs to increase their stability. This study aimed to investigate through in silico study the efficacy of beta cyclodextrin as a stabilizer in the synthesis of AgNPs. It also investigated whether ferulic acid plays the role of a bioreductor in the stabilization mechanism of the AgNPs. Molecular docking simulation was used to investigate the efficacy of beta cyclodextrin as a stabilizer in AgNPs synthesis using MGLTools 1.5.6 with AutodockTools 4.2. The visualization of each complex was observed using BIOVIA Discovery Studio Visualizer 2020. The results of this study showed that beta cyclodextrin had better affinity by stabilizing six AgNPs atoms, which was indicated by a free binding energy value of -5.15 kJ/mol. The presence of ferulic acid in the extract which was used as a bioreductor in the synthesis of AgNPs also had a better affinity for the six AgNPs atoms which was indicated by free binding energy of -2.51 kJ/mol. It can be concluded that beta cyclodextrins play the role of being a stabilizer in AgNPs synthesis. Keywords: in silico, beta-cyclodextrin, silver nanoparticles