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The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms
In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH Cl ) solvent system and dichloromethane-n-hexane (CH Cl -C H ) mixed solvent system. The solvent effect can significantly affect the crystal morph...
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| Published in: | Molecules (Basel, Switzerland) Switzerland), 2024-01, Vol.29 (2), p.367 |
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| container_title | Molecules (Basel, Switzerland) |
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| creator | Li, Penghui Zhang, Guimin Zhou, Zongyi Sun, Ying Wang, Yan Yang, Yu Zhang, Xiaolai |
| description | In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH
Cl
) solvent system and dichloromethane-n-hexane (CH
Cl
-C
H
) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH
Cl
diffusion coefficient before and after the addition of C
H
was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C
H
could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process. |
| doi_str_mv | 10.3390/molecules29020367 |
| format | article |
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Cl
) solvent system and dichloromethane-n-hexane (CH
Cl
-C
H
) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH
Cl
diffusion coefficient before and after the addition of C
H
was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C
H
could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process.</description><identifier>ISSN: 1420-3049</identifier><identifier>EISSN: 1420-3049</identifier><identifier>DOI: 10.3390/molecules29020367</identifier><identifier>PMID: 38257280</identifier><language>eng</language><publisher>Switzerland: MDPI AG</publisher><subject>5-ISMN ; Bioavailability ; Crystallization ; Crystals ; Energy ; Habits ; Hydrogen bonding ; modified attachment energy model ; molecular dynamics simulation ; Morphology ; Nitrates ; Simulation ; Solvents ; Symmetry ; Ticagrelor</subject><ispartof>Molecules (Basel, Switzerland), 2024-01, Vol.29 (2), p.367</ispartof><rights>COPYRIGHT 2024 MDPI AG</rights><rights>2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>2024 by the authors. 2024</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c513t-8b5410e75133d5e1d2312fb4c5dc5363b1744df784cc0a30da8e178ec0d619323</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.proquest.com/docview/2918790199/fulltextPDF?pq-origsite=primo$$EPDF$$P50$$Gproquest$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.proquest.com/docview/2918790199?pq-origsite=primo$$EHTML$$P50$$Gproquest$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,885,25752,27923,27924,37011,37012,44589,53790,53792,74897</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/38257280$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Li, Penghui</creatorcontrib><creatorcontrib>Zhang, Guimin</creatorcontrib><creatorcontrib>Zhou, Zongyi</creatorcontrib><creatorcontrib>Sun, Ying</creatorcontrib><creatorcontrib>Wang, Yan</creatorcontrib><creatorcontrib>Yang, Yu</creatorcontrib><creatorcontrib>Zhang, Xiaolai</creatorcontrib><title>The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms</title><title>Molecules (Basel, Switzerland)</title><addtitle>Molecules</addtitle><description>In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH
Cl
) solvent system and dichloromethane-n-hexane (CH
Cl
-C
H
) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH
Cl
diffusion coefficient before and after the addition of C
H
was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C
H
could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process.</description><subject>5-ISMN</subject><subject>Bioavailability</subject><subject>Crystallization</subject><subject>Crystals</subject><subject>Energy</subject><subject>Habits</subject><subject>Hydrogen bonding</subject><subject>modified attachment energy model</subject><subject>molecular dynamics simulation</subject><subject>Morphology</subject><subject>Nitrates</subject><subject>Simulation</subject><subject>Solvents</subject><subject>Symmetry</subject><subject>Ticagrelor</subject><issn>1420-3049</issn><issn>1420-3049</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><sourceid>DOA</sourceid><recordid>eNptUsFuEzEQXSEQLYUP4IJW4sIlZby2d-0TqqICkRpxoJwtxx4njnbtYO9Wyt_XIaU0gHywZ-a955mnqaq3BC4plfBxiD2aqcfcSGiAtt2z6pywBmYUmHz-5H1Wvcp5C9AQRvjL6oyKhneNgPNqfbvB-to5NGMdXf099ncYxlzHUI-lMk_7POq-Xsa028Q-rvcH1CLHHNPKWyyFEIMfkx6x1sHWi8JdHtvSqV6i2ejg85BfVy-c7jO-ebgvqh-fr2_nX2c3374s5lc3M8MJHWdixRkB7EpALUdiG0oat2KGW8NpS1ekY8y6TjBjQFOwWiDpBBqwLZG0oRfV4qhro96qXfKDTnsVtVe_EjGtlU6jNz0qicRwcC1Q3jJpOkmJBGiFdg5aQrBofTpq7abVgNYUY5LuT0RPK8Fv1DreKUIIZ5zJovDhQSHFnxPmUQ0-G-x7HTBOWTWyNN9KymiBvv8Luo1TCsWrA0p0EoiUf1BrXSbwwcXysTmIqqtOgBAA_GDC5X9Q5VgcvIkBnS_5EwI5EkyKOSd0j0MSUIdVU_-sWuG8e-rOI-P3btF7DgHPdA</recordid><startdate>20240101</startdate><enddate>20240101</enddate><creator>Li, Penghui</creator><creator>Zhang, Guimin</creator><creator>Zhou, Zongyi</creator><creator>Sun, Ying</creator><creator>Wang, Yan</creator><creator>Yang, Yu</creator><creator>Zhang, Xiaolai</creator><general>MDPI AG</general><general>MDPI</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>7X8</scope><scope>5PM</scope><scope>DOA</scope></search><sort><creationdate>20240101</creationdate><title>The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms</title><author>Li, Penghui ; Zhang, Guimin ; Zhou, Zongyi ; Sun, Ying ; Wang, Yan ; Yang, Yu ; Zhang, Xiaolai</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c513t-8b5410e75133d5e1d2312fb4c5dc5363b1744df784cc0a30da8e178ec0d619323</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>5-ISMN</topic><topic>Bioavailability</topic><topic>Crystallization</topic><topic>Crystals</topic><topic>Energy</topic><topic>Habits</topic><topic>Hydrogen bonding</topic><topic>modified attachment energy model</topic><topic>molecular dynamics simulation</topic><topic>Morphology</topic><topic>Nitrates</topic><topic>Simulation</topic><topic>Solvents</topic><topic>Symmetry</topic><topic>Ticagrelor</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Penghui</creatorcontrib><creatorcontrib>Zhang, Guimin</creatorcontrib><creatorcontrib>Zhou, Zongyi</creatorcontrib><creatorcontrib>Sun, Ying</creatorcontrib><creatorcontrib>Wang, Yan</creatorcontrib><creatorcontrib>Yang, Yu</creatorcontrib><creatorcontrib>Zhang, Xiaolai</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Molecules (Basel, Switzerland)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Li, Penghui</au><au>Zhang, Guimin</au><au>Zhou, Zongyi</au><au>Sun, Ying</au><au>Wang, Yan</au><au>Yang, Yu</au><au>Zhang, Xiaolai</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms</atitle><jtitle>Molecules (Basel, Switzerland)</jtitle><addtitle>Molecules</addtitle><date>2024-01-01</date><risdate>2024</risdate><volume>29</volume><issue>2</issue><spage>367</spage><pages>367-</pages><issn>1420-3049</issn><eissn>1420-3049</eissn><abstract>In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH
Cl
) solvent system and dichloromethane-n-hexane (CH
Cl
-C
H
) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH
Cl
diffusion coefficient before and after the addition of C
H
was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C
H
could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process.</abstract><cop>Switzerland</cop><pub>MDPI AG</pub><pmid>38257280</pmid><doi>10.3390/molecules29020367</doi><oa>free_for_read</oa></addata></record> |
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| source | Publicly Available Content Database; PubMed Central |
| subjects | 5-ISMN Bioavailability Crystallization Crystals Energy Habits Hydrogen bonding modified attachment energy model molecular dynamics simulation Morphology Nitrates Simulation Solvents Symmetry Ticagrelor |
| title | The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms |
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