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Encapsulation investigation of molnupiravir drug guest using cucurbituril hosts through the DFT approach
The geometrical structures of cucurbit[ n ]uril (CB[ n ], n = 5–8 and their complexes with molnupiravir (MLP) drug have been investigated using the DFT computations. The complexation energies and electronic properties of CB[ n ]/MLP complexes were also computed. The host–guest interactions in the c...
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| Published in: | Journal of inclusion phenomena and macrocyclic chemistry 2024-10, Vol.104 (9-10), p.501-512 |
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| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
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| container_end_page | 512 |
| container_issue | 9-10 |
| container_start_page | 501 |
| container_title | Journal of inclusion phenomena and macrocyclic chemistry |
| container_volume | 104 |
| creator | Rakrai, Wandee Rattanadon, Butsayamat Tabtimsai, Chanukorn Kaewtong, Chatthai Wanno, Banchob |
| description | The geometrical structures of cucurbit[
n
]uril (CB[
n
],
n
= 5–8 and their complexes with molnupiravir (MLP) drug have been investigated using the DFT computations. The complexation energies and electronic properties of CB[
n
]/MLP complexes were also computed. The host–guest interactions in the complexation are occurred through the of dipole–dipole interactions which are the hydrogen bonds between the O−H or N−H of molnupiravir and oxygen atoms of CB[
n
]s. The CB[
n
]/MLP host–guest complexation in both gas and water are found to be an exothermic reaction with negative complexation energy values. By means of the NBO analysis and MEP contours, the partial charge transfers from CB[
n
]s to molnupiravir are displayed. After drug complexation, the electronics properties of CB[
n
]s are significantly changed. This means that CB[
n
]s can act as a host for appropriately molnupiravir guest, even in aqueous solution. |
| doi_str_mv | 10.1007/s10847-024-01250-4 |
| format | article |
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n
]uril (CB[
n
],
n
= 5–8 and their complexes with molnupiravir (MLP) drug have been investigated using the DFT computations. The complexation energies and electronic properties of CB[
n
]/MLP complexes were also computed. The host–guest interactions in the complexation are occurred through the of dipole–dipole interactions which are the hydrogen bonds between the O−H or N−H of molnupiravir and oxygen atoms of CB[
n
]s. The CB[
n
]/MLP host–guest complexation in both gas and water are found to be an exothermic reaction with negative complexation energy values. By means of the NBO analysis and MEP contours, the partial charge transfers from CB[
n
]s to molnupiravir are displayed. After drug complexation, the electronics properties of CB[
n
]s are significantly changed. This means that CB[
n
]s can act as a host for appropriately molnupiravir guest, even in aqueous solution.</description><identifier>ISSN: 1388-3127</identifier><identifier>EISSN: 1573-1111</identifier><identifier>DOI: 10.1007/s10847-024-01250-4</identifier><language>eng</language><publisher>Dordrecht: Springer Netherlands</publisher><subject>Aqueous solutions ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Complexation ; Crystallography and Scattering Methods ; Dipole interactions ; Energy value ; Exothermic reactions ; Food Science ; Hydrogen bonds ; Organic Chemistry ; Original Article ; Oxygen atoms ; Supramolecular compounds</subject><ispartof>Journal of inclusion phenomena and macrocyclic chemistry, 2024-10, Vol.104 (9-10), p.501-512</ispartof><rights>The Author(s), under exclusive licence to Springer Nature B.V. 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c200t-b2dbaff75bc45fce08d8a0ebe63f94c030e1bbd3cbee1c23ab7eb9a8d21aeb6f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids></links><search><creatorcontrib>Rakrai, Wandee</creatorcontrib><creatorcontrib>Rattanadon, Butsayamat</creatorcontrib><creatorcontrib>Tabtimsai, Chanukorn</creatorcontrib><creatorcontrib>Kaewtong, Chatthai</creatorcontrib><creatorcontrib>Wanno, Banchob</creatorcontrib><title>Encapsulation investigation of molnupiravir drug guest using cucurbituril hosts through the DFT approach</title><title>Journal of inclusion phenomena and macrocyclic chemistry</title><addtitle>J Incl Phenom Macrocycl Chem</addtitle><description>The geometrical structures of cucurbit[
n
]uril (CB[
n
],
n
= 5–8 and their complexes with molnupiravir (MLP) drug have been investigated using the DFT computations. The complexation energies and electronic properties of CB[
n
]/MLP complexes were also computed. The host–guest interactions in the complexation are occurred through the of dipole–dipole interactions which are the hydrogen bonds between the O−H or N−H of molnupiravir and oxygen atoms of CB[
n
]s. The CB[
n
]/MLP host–guest complexation in both gas and water are found to be an exothermic reaction with negative complexation energy values. By means of the NBO analysis and MEP contours, the partial charge transfers from CB[
n
]s to molnupiravir are displayed. After drug complexation, the electronics properties of CB[
n
]s are significantly changed. This means that CB[
n
]s can act as a host for appropriately molnupiravir guest, even in aqueous solution.</description><subject>Aqueous solutions</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Complexation</subject><subject>Crystallography and Scattering Methods</subject><subject>Dipole interactions</subject><subject>Energy value</subject><subject>Exothermic reactions</subject><subject>Food Science</subject><subject>Hydrogen bonds</subject><subject>Organic Chemistry</subject><subject>Original Article</subject><subject>Oxygen atoms</subject><subject>Supramolecular compounds</subject><issn>1388-3127</issn><issn>1573-1111</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LxDAQxYMouK5-AU8Bz9FJ0m7bo6zrH1jwsp5DkqZtlm5Tk2bBb2_WCt6cy8zAe_OGH0K3FO4pQPEQKJRZQYBlBCjLgWRnaEHzghOa6jzNvCwJp6y4RFch7AHYimV8gbrNoOUYYi8n6wZsh6MJk23nzTX44PohjtbLo_W49rHFbUwKHIMdWqyjjl7ZKXrb486FKeCp8y62XeoGPz3vsBxH76TurtFFI_tgbn77En08b3brV7J9f3lbP26JZgATUaxWsmmKXOksb7SBsi4lGGVWvKkyDRwMVarmWhlDNeNSFUZVsqwZlUatGr5Ed_PdFPt5elXsXfRDihQcquoEp-RJxWaV9i4EbxoxenuQ_ktQECeiYiYqElHxQ1RkycRnU0jioTX-7_Q_rm8-fH1A</recordid><startdate>20241001</startdate><enddate>20241001</enddate><creator>Rakrai, Wandee</creator><creator>Rattanadon, Butsayamat</creator><creator>Tabtimsai, Chanukorn</creator><creator>Kaewtong, Chatthai</creator><creator>Wanno, Banchob</creator><general>Springer Netherlands</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20241001</creationdate><title>Encapsulation investigation of molnupiravir drug guest using cucurbituril hosts through the DFT approach</title><author>Rakrai, Wandee ; Rattanadon, Butsayamat ; Tabtimsai, Chanukorn ; Kaewtong, Chatthai ; Wanno, Banchob</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c200t-b2dbaff75bc45fce08d8a0ebe63f94c030e1bbd3cbee1c23ab7eb9a8d21aeb6f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Aqueous solutions</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Complexation</topic><topic>Crystallography and Scattering Methods</topic><topic>Dipole interactions</topic><topic>Energy value</topic><topic>Exothermic reactions</topic><topic>Food Science</topic><topic>Hydrogen bonds</topic><topic>Organic Chemistry</topic><topic>Original Article</topic><topic>Oxygen atoms</topic><topic>Supramolecular compounds</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rakrai, Wandee</creatorcontrib><creatorcontrib>Rattanadon, Butsayamat</creatorcontrib><creatorcontrib>Tabtimsai, Chanukorn</creatorcontrib><creatorcontrib>Kaewtong, Chatthai</creatorcontrib><creatorcontrib>Wanno, Banchob</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of inclusion phenomena and macrocyclic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rakrai, Wandee</au><au>Rattanadon, Butsayamat</au><au>Tabtimsai, Chanukorn</au><au>Kaewtong, Chatthai</au><au>Wanno, Banchob</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Encapsulation investigation of molnupiravir drug guest using cucurbituril hosts through the DFT approach</atitle><jtitle>Journal of inclusion phenomena and macrocyclic chemistry</jtitle><stitle>J Incl Phenom Macrocycl Chem</stitle><date>2024-10-01</date><risdate>2024</risdate><volume>104</volume><issue>9-10</issue><spage>501</spage><epage>512</epage><pages>501-512</pages><issn>1388-3127</issn><eissn>1573-1111</eissn><abstract>The geometrical structures of cucurbit[
n
]uril (CB[
n
],
n
= 5–8 and their complexes with molnupiravir (MLP) drug have been investigated using the DFT computations. The complexation energies and electronic properties of CB[
n
]/MLP complexes were also computed. The host–guest interactions in the complexation are occurred through the of dipole–dipole interactions which are the hydrogen bonds between the O−H or N−H of molnupiravir and oxygen atoms of CB[
n
]s. The CB[
n
]/MLP host–guest complexation in both gas and water are found to be an exothermic reaction with negative complexation energy values. By means of the NBO analysis and MEP contours, the partial charge transfers from CB[
n
]s to molnupiravir are displayed. After drug complexation, the electronics properties of CB[
n
]s are significantly changed. This means that CB[
n
]s can act as a host for appropriately molnupiravir guest, even in aqueous solution.</abstract><cop>Dordrecht</cop><pub>Springer Netherlands</pub><doi>10.1007/s10847-024-01250-4</doi><tpages>12</tpages></addata></record> |
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| issn | 1388-3127 1573-1111 |
| language | eng |
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| subjects | Aqueous solutions Chemical bonds Chemistry Chemistry and Materials Science Complexation Crystallography and Scattering Methods Dipole interactions Energy value Exothermic reactions Food Science Hydrogen bonds Organic Chemistry Original Article Oxygen atoms Supramolecular compounds |
| title | Encapsulation investigation of molnupiravir drug guest using cucurbituril hosts through the DFT approach |
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