Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches

Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents

“…The hydrogen bonding, electrostatic, dispersion, and pi-alkyl were the main intermolecular interactions formed in the inclusion complex. Furthermore, the study demonstrated that dilapiolle derivatives with attached H and/or methoxy groups at the benzene ring with primary alcohol exhibited less steric constraint than the derivatives that had two methoxy groups attached to the benzene ring with secondary alcohol [103].…”

“…These methods can evaluate the physicochemical properties, including lipophilicity, shape, stereochemistry, electrostatic surface, and intermolecular interactions formed with the repellents and organic matrices. They can also evaluate possible conformational changes induced by the repellent binding with the molecular target involved with olfactory recognition [101][102][103].…”

Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin

“…Molecular interactions and formation of host-guest complex model Molecular modeling analyses have been widely applied to assess the conformational, magnetic, and electronic properties of molecules (de Castro et al, 2014;de Sousa et al, 2016;de Souza Farias et al, 2021;Mustafa et al, 2021). Here, these computational analyses of the host-guest interactions were performed to better understand the formation of the eugenol-β-cyclodextrin complex and to provide additional insights into the complex model, especially when it is subjected to different temperatures in an aqueous solution.…”

“…Temperature is an important variable to assess the stability of the inclusion complexes, and understanding its influences on the formation of intermolecular interactions and mass loss is crucial to the experimental tests that evaluate the repellent efficiency ( Kayaci and Uyar, 2011 ; Abarca et al, 2016 ; Celebioglu et al, 2018 ). Several studies have performed computational analyses to investigate the formation of inclusion complexes formed between the oligosaccharides and the natural products ( de Sousa et al, 2016 ; Mustafa et al, 2021 ; Rezaeisadat et al, 2021 ). Similarly, experimental studies have investigated the formation of these complexes between eugenol and its derivates with β-cyclodextrin ( Alvira, 2018 ; Joardar et al, 2020 ) and have identified a slower controlled release of eugenol at elevated temperatures, such as 50°C, 75°C, and 100°C ( Kayaci et al, 2013 ; Celebioglu et al, 2018 ).…”