Host-guest interaction of cytidine in β-cyclodextrin microcavity: Characterization and docking study

Prabu, Samikannu; Sivakumar, K.; Nayaki, S. Kothai; Rajamohan, R.

doi:10.1016/j.molliq.2016.04.017

Cited by 33 publications

(6 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Compared with β-CD/EO IC, the characteristic absorption peaks of EO almost totally disappeared at 500~1600 cm −1 , and there were no new peaks observed. These changes indicated that the β-CD/EO IC had successfully formed via non-covalent bonds, such as hydrogen bonds [45,46]. β-CD/EO IC, the absorption peaks of PM at 2959 cm −1 and 1030 cm −1 were redshifted, and the vibration intensity was weakened (Figure 4c).…”

Section: Ft-ir Analysismentioning

confidence: 99%

See 1 more Smart Citation

Fabrication and Characterization of β-Cyclodextrin/Mosla Chinensis Essential Oil Inclusion Complexes: Experimental Design and Molecular Modeling

et al. 2022

View full text Add to dashboard Cite

Essential oils (EOs) are primarily isolated from medicinal plants and possess various biological properties. However, their low water solubility and volatility substantially limit their application potential. Therefore, the aim of the current study was to improve the solubility and stability of the Mosla Chinensis (M. Chinensis) EO by forming an inclusion complex (IC) with β-cyclodextrin (β-CD). Furthermore, the IC formation process was investigated using experimental techniques and molecular modeling. The major components of M. Chinensis ‘Jiangxiangru’ EOs were carvacrol, thymol, o-cymene, and terpinene, and its IC with β-CD were prepared using the ultrasonication method. Multivariable optimization was studied using a Plackett-Burman design (step 1, identifying key parameters) followed by a central composite design for optimization of the parameters (step 2, optimizing the key parameters). SEM, FT-IR, TGA, and dissolution experiments were performed to analyze the physicochemical properties of the ICs. In addition, the interaction between EO and β-CD was further investigated using phase solubility, molecular docking, and molecular simulation studies. The results showed that the optimal encapsulation efficiency and loading capacity of EO in the ICs were 86.17% and 8.92%, respectively. Results of physicochemical properties were different after being encapsulated, indicating that the ICs had been successfully fabricated. Additionally, molecular docking and dynamics simulation showed that β-CD could encapsulate the EO component (carvacrol) via noncovalent interactions. In conclusion, a comprehensive methodology was developed for determining key parameters under multivariate conditions by utilizing two-step optimization experiments to obtain ICs of EO with β-CD. Furthermore, molecular modeling was used to study the mechanisms involved in molecular inclusion complexation.

show abstract

Section: Ft-ir Analysismentioning

confidence: 99%

Section: Ft-ir Analysismentioning

confidence: 99%

Fabrication and Characterization of β-Cyclodextrin/Mosla Chinensis Essential Oil Inclusion Complexes: Experimental Design and Molecular Modeling

et al. 2022

View full text Add to dashboard Cite

show abstract

“…), agriculture, environmental protection, biotechnology, etc. [41] , and its consumption is increasing by 20%~30% every year. Among them, in the field of medicine, the research and application of β-CD is the most active, and in the field of pharmacy, the application of β-CD has made great progress [42] .…”

Section: Application Of Polyamine Modified β-Cd In Medicinementioning

confidence: 99%

Molecular Recognition of Cyclodextrins and Their Derivatives

2023

erej

View full text Add to dashboard Cite

Cyclodextrins and their derivatives have been widely used in many fields such as science and technology as molecular receptors, artificial enzyme models and drug carriers because of their unique structures and characteristics. Cyclodextrins and their derivatives have hydrophobic cavities, so that they can interact with various guest molecules through non-covalent bonds to form "molecular capsules", thus changing the physical and chemical properties of guest molecules. From molecular chemistry to supramolecular chemistrySupramolecular chemistry is beyond the category of molecular chemistry. As a new chemical discipline, it studies the chemistry of intermolecular interactions and molecular aggregates [1]. The development of supramolecular chemistry benefited from three chemists, C.J. Pedersen, J.M. Lehn and D.J. Cram, and C.J. Pederson discovered the coordination properties of crown ethers. D.J. Cram developed the host-guest chemistry [2]; J.M. Lehn proposed the concept of "supramolecular chemistry" [3]. In 2016, the Nobel Prize in Chemistry Jean-Pierre Sauvage, Sir J. Fraser Stoddart and Bernard L. Feringa were born, and their proposal of "Design and Synthesis of molecular machines" pushed supramolecular chemistry to the academic climax again [4][5][6].In recent years, supramolecular chemistry has developed rapidly, and contemporary chemists pay more attention to it [7]. Supramolecular chemistry is closely related to physics, informatics, materials science and life science [8]. A complex and ordered system with specific functions formed by weak intermolecular interactions among multiple molecules is supramolecular system [9][10][11][12]. Supramolecular chemistry gives people two important inspirations: First, weak intermolecular interactions can be superimposed and synergistically transformed into strong binding energy under certain conditions; Second, the supramolecular system assembled by molecules can have completely different properties from the original molecules. In recent years, supramolecular chemistry, combined with new materials-C60, carbon nanotubes and gold nanoparticles, has become one of the hot research topics [13].Cyclodextrins (CDs), a kind of macrocyclic compounds with D-glucopyranose units connected end to end, are the second generation main compounds in supramolecular chemistry research. Since its discovery, this kind of cyclic carbohydrate has attracted more and more attention of scientists. Cyclodextrins and their derivatives are widely used in the field of science and technology, which

show abstract

“…24 Also, FA's absorption bands were masked by those of β-CD in the FTIR spectrum of inclusion complexes, which suggested that FA entered into the β-CD cavity successfully. 29…”

Section: Physicochemical Characterization Assay By Ftir Analysismentioning

confidence: 99%

Host–guest stoichiometry affects the physicochemical properties of beta-cyclodextrin/ferulic acid inclusion complexes and films

Huang

et al. 2022

Food Funct.

View full text Add to dashboard Cite

show abstract

Host-guest interaction of cytidine in β-cyclodextrin microcavity: Characterization and docking study

Cited by 33 publications

References 47 publications

Fabrication and Characterization of β-Cyclodextrin/Mosla Chinensis Essential Oil Inclusion Complexes: Experimental Design and Molecular Modeling

Fabrication and Characterization of β-Cyclodextrin/Mosla Chinensis Essential Oil Inclusion Complexes: Experimental Design and Molecular Modeling

Molecular Recognition of Cyclodextrins and Their Derivatives

Host–guest stoichiometry affects the physicochemical properties of beta-cyclodextrin/ferulic acid inclusion complexes and films

Contact Info

Product

Resources

About