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Molecular Simulation Volume 43, 2017 - Issue 13-16: Proceedings of the 4th International Conference on Molecular Simulation
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Articles

Structural dynamics and binding free energy of neral-cyclodextrins inclusion complexes: molecular dynamics simulation

Peerapong WongpitukFaculty of Science, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Mahasarakham University, Mahasarakham, Thailand
,
Bodee NuthoFaculty of Science, Program in Biotechnology, Chulalongkorn University, Bangkok, Thailand
,
Wanwisa PanmanFaculty of Science, Multidisciplinary Program of Petrochemistry and Polymer Science, Chulalongkorn University, Bangkok, Thailand
,
Nawee KungwanFaculty of Science, Department of Chemistry, Chiang Mai University, Chiang Mai, Thailand
,
Peter WolschannFaculty of Science, Structural and Computational Biology Research Group, Department of Biochemistry, Chulalongkorn University, Bangkok, Thailand;Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, Vienna, Austria;Institute of Theoretical Chemistry, University of Vienna, Vienna, Austria
,
Thanyada RungrotmongkolFaculty of Science, Structural and Computational Biology Research Group, Department of Biochemistry, Chulalongkorn University, Bangkok, Thailand;Faculty of Science, Ph.D. Program in Bioinformatics and Computational Biology, Chulalongkorn University, Bangkok, Thailand;Faculty of Science, Molecular Sensory Science Center, Chulalongkorn University, Bangkok, ThailandCorrespondence[email protected]
&
Nadtanet NunthabootFaculty of Science, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Mahasarakham University, Mahasarakham, ThailandCorrespondence[email protected]
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Pages 1356-1363 | Received 15 Feb 2017, Accepted 12 Jul 2017, Published online: 26 Jul 2017

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Muchtaridi Muchtaridi, Dian Triwahyuningtyas, Taufik Muhammad Fakih, Sandra Megantara & Sy Bing Choi. (2023) Mechanistic insight of α-mangostin encapsulation in 2-hydroxypropyl-β-cyclodextrin for solubility enhancement. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-10.
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Articles from other publishers (16)

Aamir Aman, Saba Ali, Panupong Mahalapbutr, Kuakarun Krusong, Peter Wolschann & Thanyada Rungrotmongkol. (2023) Enhancing solubility and stability of sorafenib through cyclodextrin-based inclusion complexation: in silico and in vitro studies . RSC Advances 13:39, pages 27244-27254.
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Amy Oo, Panupong Mahalapbutr, Kuakarun Krusong, Ponsiri Liangsakul, Sariyarach Thanasansurapong, Vichai Reutrakul, Chutima Kuhakarn, Phornphimon Maitarad, Atit Silsirivanit, Peter Wolschann, Siyaporn Putthisen, Khanittha Kerdpol & Thanyada Rungrotmongkol. (2022) Inclusion complexation of emodin with various β-cyclodextrin derivatives: Preparation, characterization, molecular docking, and anticancer activity. Journal of Molecular Liquids 367, pages 120314.
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Małgorzata M. Kogut, Ola Grabowska, Dariusz Wyrzykowski & Sergey A. Samsonov. (2022) Affinity and putative entrance mechanisms of alkyl sulfates into the β-CD cavity. Journal of Molecular Liquids 364, pages 119978.
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Thanapon Charoenwongpaiboon, Amy Oo, Sutita Nasoontorn, Thanyada Rungrotmongkol, Somdej Kanokmedhakul & Panupong Mahalapbutr. (2022) Aurisin A Complexed with 2,6-Di-O-methyl-β-cyclodextrin Enhances Aqueous Solubility, Thermal Stability, and Antiproliferative Activity against Lung Cancer Cells. International Journal of Molecular Sciences 23:17, pages 9776.
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Amy Oo, Khanittha Kerdpol, Panupong Mahalapbutr & Thanyada Rungrotmongkol. (2022) Molecular encapsulation of emodin with various β-cyclodextrin derivatives: A computational study. Journal of Molecular Liquids 347, pages 118002.
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Thitiya Boonma, Bodee Nutho, Bunleu Sungthong, Ployvadee Sripadung, Thanyada Rungrotmongkol & Nadtanet Nunthaboot. (2021) Molecular insights into complex formation between scandenin and various types of β-cyclodextrin. Journal of Molecular Liquids 344, pages 117774.
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Khanittha Kerdpol, Bodee Nutho, Kuakarun Krusong, Rungtiva P. Poo-arporn, Thanyada Rungrotmongkol & Supot Hannongbua. (2021) Encapsulation of α-tocopherol in large-ring cyclodextrin containing 26 α-D-glucopyranose units: A molecular dynamics study. Journal of Molecular Liquids 339, pages 116802.
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Pengfei Guan, Chengyi Xie, Lei Li, Xiangyu Fang, Fangling Wu, Jun Jack Hu & Keqi Tang. (2021) Structural resolution of disaccharides through halogen anion complexation using negative trapped ion mobility spectrometry. Talanta 230, pages 122348.
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Katerina Fourtaka, Elias Christoforides, Pavlos Tzamalis & Kostas Bethanis. (2021) Inclusion of citral isomers in native and methylated cyclodextrins: Structural insights by X-ray crystallography and molecular dynamics simulation analysis. Journal of Molecular Structure 1234, pages 130169.
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Fang-Dao Zhu, Zhao-Hua Zhang, Shao-Ming Chi, Si-Ling Chen, Yu-Fei Wang, Hong-You Zhu, Ze Lei & Yan Zhao. (2021) Experimental and molecular docking investigation of the inclusion complexes between 20(S)-protopanaxatriol and four modified β-cyclodextrins. Carbohydrate Research 500, pages 108256.
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Mahalapbutr, Wonganan, Charoenwongpaiboon, Prousoontorn, Chavasiri & Rungrotmongkol. (2019) Enhanced Solubility and Anticancer Potential of Mansonone G By β-Cyclodextrin-Based Host-Guest Complexation: A Computational and Experimental Study. Biomolecules 9:10, pages 545.
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Valentina Venuti, Vincenza Crupi, Barbara Fazio, Domenico Majolino, Giuseppe Acri, Barbara Testagrossa, Rosanna Stancanelli, Federica De Gaetano, Agnese Gagliardi, Donatella Paolino, Giuseppe Floresta, Venerando Pistarà, Antonio Rescifina & Cinzia A. Ventura. (2019) Physicochemical Characterization and Antioxidant Activity Evaluation of Idebenone/Hydroxypropyl-β-Cyclodextrin Inclusion Complex †. Biomolecules 9:10, pages 531.
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Panupong Mahalapbutr, Kanokwan Thitinanthavet, Thadsanee Kedkham, Huy Nguyen, Le thi ha Theu, Supaporn Dokmaisrijan, Lam Huynh, Nawee Kungwan & Thanyada Rungrotmongkol. (2019) A theoretical study on the molecular encapsulation of luteolin and pinocembrin with various derivatized beta-cyclodextrins. Journal of Molecular Structure 1180, pages 480-490.
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Antonio Rescifina, Emanuela Surdo, Venera Cardile, Rosanna Avola, Adriana Carol Eleonora Graziano, Rosanna Stancanelli, Silvana Tommasini, Venerando Pistarà & Cinzia Anna Ventura. (2019) Gemcitabine anticancer activity enhancement by water soluble celecoxib/sulfobutyl ether-β-cyclodextrin inclusion complex. Carbohydrate Polymers 206, pages 792-800.
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Khanittha Kerdpol, Jintawee Kicuntod, Peter Wolschann, Seiji Mori, Chompoonut Rungnim, Manaschai Kunaseth, Hisashi Okumura, Nawee Kungwan & Thanyada Rungrotmongkol. (2019) Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations. Polymers 11:1, pages 145.
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Yinjuan Chen, Zhicheng Zuo, Xinhua Dai, Peng Xiao, Xiang Fang, Xuefeng Wang, Wenning Wang & Chuan-Fan Ding. (2018) Gas-phase complexation of α-/β-cyclodextrin with amino acids studied by ion mobility-mass spectrometry and molecular dynamics simulations. Talanta 186, pages 1-7.
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