Computational Approach to Evaluate Eugenol Affinity and Derivatives Empirical Against Cu(II)

Abstract

A computational approach to assess the emperical results of eugenol affinity, eugenoxy acetate (EOA), and pyridine methyl eugenoxy acetate (PMEOA) against Cu2+has been done. This research aims to determine the effects of the functional groups (−OH, −COOH, and −N) on eugenol and their derivatives on the selectivity of Cu2+adsorption experimentally and to calculate the energy interaction between eugenol compounds and derivatives with Cu2+. The experimental approach was carried out by solvent extraction method, using 10 mL of Cu2+10 ppm solution along with 0.3089 mmol of eugenol, EOA and PMEOA. The remaining concentration of Cu2+metal after extraction in the water phase was measured using an Atomic Absorption Spectrophotometer (AAS). Assessments of the Cu2+metal interaction with eugenol, EOA and PMEOA compounds were carried out using the ab initio method with 6-31G** basis set to predict the interaction energy. The results showed that pyridine methyl eugenoxy acetate (PMEOA) can separate Cu2+better than eugenol and EOA with extraction efficiency (% E) = 78.76%. The calculation results of Cu2+metal interactions with eugenol, EOA, and PMEOA compounds found that PMEOA has the lowest energy of interaction compared to eugenol and EOA with Cu2+metal.

Preparation of poly(eugenol-co-methyl methacrylate)/polypropylene blend by creative route approach: structural and thermal characterization

“…2. The carbonyl (C=O) and ester (C-O-C) peaks on the MMA were clear at 1700 and 1100 cm −1 , respectively, whereas the phenolic OH on the Eg was seen at 3450 cm −1 [32,33]. The vibration frequency of the aromatic group on eugenol was determined between 1400 and 1450 cm −1 .…”

Fabrication and assessment of potent anticancer nanoconjugates from chitosan nanoparticles, curcumin, and eugenol

“…The IR analysis of Eug ( Figure 1 -Eug) indicated the −OH groups’ presence in carboxylic acids at ∼3,450–3,550 cm −1 ; the band at 3,097 cm −1 indicated the C−H bonds, whereas the bands in the 1,475–1,625 cm −1 range indicated the C=C vibrations in aromatic rings, and the bands in the 800–900 cm −1 range specified the aromatic substitution. Additionally, the acid carbonyl bonds/groups are designated with bands around 1,725 cm −1 , whereas the methoxy group (−O−CH 3 ) was indicated at ∼1,035 cm −1 ( Siddique et al, 2018 ; Djunaidi et al, 2019 ). The IR peaks at 1,634, 996, and 917 cm −1 could appoint the C=C in vinyl groups, and the sharp peaks at 1,634, 1,613, and 1,517 cm −1 can also appoint the stretched C=C in the aromatic moiety ( Pramod et al, 2015 ; Siddique et al, 2018 ).…”

Computational Study Potency of Eugenol and Safrole Derivatives as Active Sunscreen Material

“…Meanwhile, the LUMO charge density contour is also delocalized on the main chain but not on the bonding group and tends to be delocalized towards the alkyl group. Chain elongation of alkyl groups in all compounds, both eugenol, and safrole derivatives, has significant effect on the conformational structure and surface density (Djunaidi, Astuti, & Siahaan, 2019;Kohay, Bilkis, & Mishael, 2019;Niquini et al, 2020;Sherin & Manojkumar, 2020). If HOMO-LUMO densities are spread across the molecule and overlap, the transferred electron from HOMO to LUMO can easily happen (Maahury et al, 2020).…”