The β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS

Scholarly Works

• Pereva, S.; Dobrev, S.; Sarafska, T.; Nikolova, V.; Angelova, S.; Spassov, T.; Dudev, T. Deciphering the mechanism of γ-cyclodextrin's hydrophobic cavity hydration: an integrated experimental and theoretical study. Beilstein Journal of Organic Chemistry 2024, 20, 2635–2643. doi:10.3762/bjoc.20.221
• Ouyang, J.; Zhang, Z.; Li, J.; Wu, C. Integrating Enzymes with Supramolecular Polymers for Recyclable Photobiocatalytic Catalysis. Angewandte Chemie 2024, 136. doi:10.1002/ange.202400105
• Ouyang, J.; Zhang, Z.; Li, J.; Wu, C. Integrating Enzymes with Supramolecular Polymers for Recyclable Photobiocatalytic Catalysis. Angewandte Chemie (International ed. in English) 2024, 63, e202400105. doi:10.1002/anie.202400105
• Cantero-López, P.; Sánchez, J.; Páez Meza, M. S.; García-Negrete, C. A.; Bustos, D.; Yañez, O. Nature of Host–Guest Interaction of Cyclic Alcohols in Β-Cyclodextrin: A Molecular View of its Structural Features. Elsevier BV 2024. doi:10.2139/ssrn.4835541
• Fateminasab, F.; Bordbar, A.; Asadi, B.; Shityakov, S.; Zare Karizak, A.; Mohammadpoor-Baltork, I.; Saboury, A. Modified β-cyclodextrins: Rosmarinic acid inclusion complexes as functional food ingredients show improved operations (solubility, stability and antioxidant activity). Food Hydrocolloids 2022, 131, 107731. doi:10.1016/j.foodhyd.2022.107731
• Rahali, S.; Belhocine, Y.; Allal, H.; Bouhadiba, A.; Assaba, I. M.; Seydou, M. A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin. Structural Chemistry 2021, 33, 195–206. doi:10.1007/s11224-021-01835-6
• Dumouilla, V.; Dussap, C.-G. Online analysis of D-glucose and D-mannose aqueous mixtures using Raman spectroscopy: an in silico and experimental approach. Bioengineered 2021, 12, 4420–4431. doi:10.1080/21655979.2021.1955550
• Rahali, S.; Belhocine, Y.; Allal, H.; Bouhadiba, A.; Assaba, I. M.; Seydou, M. A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin. 2021, 1–12. doi:10.21203/rs.3.rs-488597/v1
• Mei, C.; Li, Y.-H.; Yonggen, L.; Xueling, L.; Shuyue, Z.; Yang, L.-J.; Xingyuan, L.; Zhang, J.-Q. Molecular dynamics simulations and theoretical calculations of cyclodextrin-polydatin inclusion complexes. Journal of Molecular Structure 2021, 1230, 129840. doi:10.1016/j.molstruc.2020.129840
• Imtiaz, S.; Banoo, S.; Muzaffar, S.; Ali, S. M. Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis. Structural Chemistry 2021, 32, 1505–1516. doi:10.1007/s11224-021-01727-9
• Imtiaz, S.; Banoo, S.; Muzaffar, S.; Ali, S. M. Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis. Structural Chemistry 2021, 32, 1–12.
• Lou, C.; Yin, Y.; Tian, X.; Deng, H.; Wang, Y.; Jiang, X. Modification of Wool via Grafting β-cyclodextrin Oxidized by Sodium Periodate. Fibers and Polymers 2020, 21, 1669–1677. doi:10.1007/s12221-020-9983-8
• Fateminasab, F.; Bordbar, A.-K.; Shityakov, S.; Saboury, A. A. Molecular insights into inclusion complex formation between β- and γ-cyclodextrins and rosmarinic acid. Journal of Molecular Liquids 2020, 314, 113802. doi:10.1016/j.molliq.2020.113802
• Fateminasab, F.; Bordbar, A.-K.; Shityakov, S.; Saboury, A. A. Comprehensive Physico-Chemical Characterization of a Serotonin Inclusion Complex with 2-Hydroxypropyl-β-Cyclodextrin. Journal of Solution Chemistry 2020, 49, 915–944. doi:10.1007/s10953-020-00997-x
• Fateminasab, F.; Bordbar, A.-K.; Shityakov, S. Detailed chemical characterization and molecular modeling of serotonin inclusion complex with unmodified β-cyclodextrin. Heliyon 2019, 5, e01405. doi:10.1016/j.heliyon.2019.e01405
• Fateminasab, F.; Bordbar, A.-K.; Shityakov, S.; Gholami, S. Diadzein complexation with unmodified cyclodextrins: A detailed experimental and theoretical study. Journal of Molecular Liquids 2018, 271, 80–95. doi:10.1016/j.molliq.2018.08.124
• Tang, Z.; Chang, C.-e. A. Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition. Journal of chemical theory and computation 2017, 14, 303–318. doi:10.1021/acs.jctc.7b00899
• Gangadharappa, H.; Prasad, S. M. C.; Singh, R. P. Formulation, in vitro and in vivo evaluation of celecoxib nanosponge hydrogels for topical application. Journal of Drug Delivery Science and Technology 2017, 41, 488–501. doi:10.1016/j.jddst.2017.09.004
• Setthayanond, J.; Sodsangchan, C.; Suwanruji, P.; Tooptompong, P.; Avinc, O. Influence of MCT-β-cyclodextrin treatment on strength, reactive dyeing and third-hand cigarette smoke odor release properties of cotton fabric. Cellulose 2017, 24, 5233–5250. doi:10.1007/s10570-017-1467-7
• Tang, Z.; Chang, C.-e. A. Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition. Cold Spring Harbor Laboratory 2017, 155275. doi:10.1101/155275

Explore citations to this article at