Anthocyanin in Flacourtia inermis Peel: Analysis and Electronic Transition Study

Abstract

This study aimed to determine the anthocyanin content present in Flacourtia inermis peel and its ultraviolet-visible absorption potential as a dye agent. This work focused on developing dye-sensitized materials that require natural eco-friendly dyes which are easily reproducible. The red to purple colour of Flacourtia inermis peel indicates the presence of anthocyanin contents, which were derived from flavonoids. Hence, anthocyanin analysis, UV-vis absorption test and electronic transition study were conducted for information regarding the potential use Flacourtia inermis fruit peel in natural dyes. To determine anthocyanin and absorption ability, UV-visible spectrophotometry was used. Furthermore, the electronic transition of anthocyanin was determined using the semi-empirical method of ZINDO/s. The results indicate that total anthocyanin content of Flacourtia inermis peel was 10.35 mg/100 g, with UV absorption occurring at erythema transmission percent of 0.7553; the pigmentation transmission percent was 0.78696, whereas the electronic transitions of molecular orbitals were observed at an optimum wavelength 425.5 nm visible area, with intensity 1.1233. Molecular orbital levels were six, with two electronic transition shifts, namely n→π* and π→π*.

In silico approach: Anthocyanin derivatives as potential inhibitors of the COVID-19 main protease

“…Anthocyanin geometry optimization using density functional theory [34] with Becke 3-parameter Lee-Yang-Parr [35] hybrid functional based on considerations from previous studies that showed good correlation results with experimental results on spectroscopic modeling and chemical properties [36]. The energy calculation from the process of optimizing the geometry of molecular data sets, namely anthocyanin derivatives aims to obtain optimal geometrical conformation [37]. Meanwhile, receptor preparation and reference ligands are carried out using the ff14SB force field with AM1-BCC ligand charge through the Chimera 1.13 package.…”