Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties
Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal...
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| Autor*in: |
de Freitas-Marques, Maria Betânia [verfasserIn] Araújo, Natália R. S. [verfasserIn] Rosa Júnior, Abel Alves [verfasserIn] Yoshida, Maria Irene [verfasserIn] de Oliveira Sebastião, Rita de Cássia [verfasserIn] da Nova Mussel, Wagner [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2024 |
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© Akadémiai Kiadó, Budapest, Hungary 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. |
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| Übergeordnetes Werk: |
Enthalten in: Journal of thermal analysis and calorimetry - Springer International Publishing, 1969, 149(2024), 14 vom: 25. Juni, Seite 7329-7344 |
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| Übergeordnetes Werk: |
volume:149 ; year:2024 ; number:14 ; day:25 ; month:06 ; pages:7329-7344 |
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| DOI / URN: |
10.1007/s10973-024-13275-5 |
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SPR056985770 |
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| 520 | |a Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract | ||
| 650 | 4 | |a Thermal behavior |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Crystalline properties |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Phase transition kinetics |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Artificial neural networks |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Critical material attributes |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Development of antiviral drug product |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Araújo, Natália R. S. |e verfasserin |4 aut | |
| 700 | 1 | |a Rosa Júnior, Abel Alves |e verfasserin |4 aut | |
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| 700 | 1 | |a de Oliveira Sebastião, Rita de Cássia |e verfasserin |0 (orcid)0000-0002-5158-7783 |4 aut | |
| 700 | 1 | |a da Nova Mussel, Wagner |e verfasserin |0 (orcid)0000-0002-9768-9830 |4 aut | |
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10.1007/s10973-024-13275-5 doi (DE-627)SPR056985770 (SPR)s10973-024-13275-5-e DE-627 ger DE-627 rakwb eng 660 VZ 35.00 bkl de Freitas-Marques, Maria Betânia verfasserin (orcid)0000-0002-0561-2343 aut Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 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. Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract Thermal behavior (dpeaa)DE-He213 Crystalline properties (dpeaa)DE-He213 Phase transition kinetics (dpeaa)DE-He213 Artificial neural networks (dpeaa)DE-He213 Critical material attributes (dpeaa)DE-He213 Development of antiviral drug product (dpeaa)DE-He213 Araújo, Natália R. S. verfasserin aut Rosa Júnior, Abel Alves verfasserin aut Yoshida, Maria Irene verfasserin (orcid)0000-0002-6795-9457 aut de Oliveira Sebastião, Rita de Cássia verfasserin (orcid)0000-0002-5158-7783 aut da Nova Mussel, Wagner verfasserin (orcid)0000-0002-9768-9830 aut Enthalten in Journal of thermal analysis and calorimetry Springer International Publishing, 1969 149(2024), 14 vom: 25. Juni, Seite 7329-7344 Online-Ressource (DE-627)315295422 (DE-600)2017304-0 (DE-576)121466248 1588-2926 nnns volume:149 year:2024 number:14 day:25 month:06 pages:7329-7344 https://dx.doi.org/10.1007/s10973-024-13275-5 X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 Chemie: Allgemeines VZ AR 149 2024 14 25 06 7329-7344 |
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10.1007/s10973-024-13275-5 doi (DE-627)SPR056985770 (SPR)s10973-024-13275-5-e DE-627 ger DE-627 rakwb eng 660 VZ 35.00 bkl de Freitas-Marques, Maria Betânia verfasserin (orcid)0000-0002-0561-2343 aut Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 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. Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract Thermal behavior (dpeaa)DE-He213 Crystalline properties (dpeaa)DE-He213 Phase transition kinetics (dpeaa)DE-He213 Artificial neural networks (dpeaa)DE-He213 Critical material attributes (dpeaa)DE-He213 Development of antiviral drug product (dpeaa)DE-He213 Araújo, Natália R. S. verfasserin aut Rosa Júnior, Abel Alves verfasserin aut Yoshida, Maria Irene verfasserin (orcid)0000-0002-6795-9457 aut de Oliveira Sebastião, Rita de Cássia verfasserin (orcid)0000-0002-5158-7783 aut da Nova Mussel, Wagner verfasserin (orcid)0000-0002-9768-9830 aut Enthalten in Journal of thermal analysis and calorimetry Springer International Publishing, 1969 149(2024), 14 vom: 25. Juni, Seite 7329-7344 Online-Ressource (DE-627)315295422 (DE-600)2017304-0 (DE-576)121466248 1588-2926 nnns volume:149 year:2024 number:14 day:25 month:06 pages:7329-7344 https://dx.doi.org/10.1007/s10973-024-13275-5 X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 Chemie: Allgemeines VZ AR 149 2024 14 25 06 7329-7344 |
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10.1007/s10973-024-13275-5 doi (DE-627)SPR056985770 (SPR)s10973-024-13275-5-e DE-627 ger DE-627 rakwb eng 660 VZ 35.00 bkl de Freitas-Marques, Maria Betânia verfasserin (orcid)0000-0002-0561-2343 aut Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 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. Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract Thermal behavior (dpeaa)DE-He213 Crystalline properties (dpeaa)DE-He213 Phase transition kinetics (dpeaa)DE-He213 Artificial neural networks (dpeaa)DE-He213 Critical material attributes (dpeaa)DE-He213 Development of antiviral drug product (dpeaa)DE-He213 Araújo, Natália R. S. verfasserin aut Rosa Júnior, Abel Alves verfasserin aut Yoshida, Maria Irene verfasserin (orcid)0000-0002-6795-9457 aut de Oliveira Sebastião, Rita de Cássia verfasserin (orcid)0000-0002-5158-7783 aut da Nova Mussel, Wagner verfasserin (orcid)0000-0002-9768-9830 aut Enthalten in Journal of thermal analysis and calorimetry Springer International Publishing, 1969 149(2024), 14 vom: 25. Juni, Seite 7329-7344 Online-Ressource (DE-627)315295422 (DE-600)2017304-0 (DE-576)121466248 1588-2926 nnns volume:149 year:2024 number:14 day:25 month:06 pages:7329-7344 https://dx.doi.org/10.1007/s10973-024-13275-5 X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 Chemie: Allgemeines VZ AR 149 2024 14 25 06 7329-7344 |
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10.1007/s10973-024-13275-5 doi (DE-627)SPR056985770 (SPR)s10973-024-13275-5-e DE-627 ger DE-627 rakwb eng 660 VZ 35.00 bkl de Freitas-Marques, Maria Betânia verfasserin (orcid)0000-0002-0561-2343 aut Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 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. Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract Thermal behavior (dpeaa)DE-He213 Crystalline properties (dpeaa)DE-He213 Phase transition kinetics (dpeaa)DE-He213 Artificial neural networks (dpeaa)DE-He213 Critical material attributes (dpeaa)DE-He213 Development of antiviral drug product (dpeaa)DE-He213 Araújo, Natália R. S. verfasserin aut Rosa Júnior, Abel Alves verfasserin aut Yoshida, Maria Irene verfasserin (orcid)0000-0002-6795-9457 aut de Oliveira Sebastião, Rita de Cássia verfasserin (orcid)0000-0002-5158-7783 aut da Nova Mussel, Wagner verfasserin (orcid)0000-0002-9768-9830 aut Enthalten in Journal of thermal analysis and calorimetry Springer International Publishing, 1969 149(2024), 14 vom: 25. Juni, Seite 7329-7344 Online-Ressource (DE-627)315295422 (DE-600)2017304-0 (DE-576)121466248 1588-2926 nnns volume:149 year:2024 number:14 day:25 month:06 pages:7329-7344 https://dx.doi.org/10.1007/s10973-024-13275-5 X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 Chemie: Allgemeines VZ AR 149 2024 14 25 06 7329-7344 |
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10.1007/s10973-024-13275-5 doi (DE-627)SPR056985770 (SPR)s10973-024-13275-5-e DE-627 ger DE-627 rakwb eng 660 VZ 35.00 bkl de Freitas-Marques, Maria Betânia verfasserin (orcid)0000-0002-0561-2343 aut Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 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. Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract Thermal behavior (dpeaa)DE-He213 Crystalline properties (dpeaa)DE-He213 Phase transition kinetics (dpeaa)DE-He213 Artificial neural networks (dpeaa)DE-He213 Critical material attributes (dpeaa)DE-He213 Development of antiviral drug product (dpeaa)DE-He213 Araújo, Natália R. S. verfasserin aut Rosa Júnior, Abel Alves verfasserin aut Yoshida, Maria Irene verfasserin (orcid)0000-0002-6795-9457 aut de Oliveira Sebastião, Rita de Cássia verfasserin (orcid)0000-0002-5158-7783 aut da Nova Mussel, Wagner verfasserin (orcid)0000-0002-9768-9830 aut Enthalten in Journal of thermal analysis and calorimetry Springer International Publishing, 1969 149(2024), 14 vom: 25. Juni, Seite 7329-7344 Online-Ressource (DE-627)315295422 (DE-600)2017304-0 (DE-576)121466248 1588-2926 nnns volume:149 year:2024 number:14 day:25 month:06 pages:7329-7344 https://dx.doi.org/10.1007/s10973-024-13275-5 X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 Chemie: Allgemeines VZ AR 149 2024 14 25 06 7329-7344 |
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660 VZ 35.00 bkl Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties Thermal behavior (dpeaa)DE-He213 Crystalline properties (dpeaa)DE-He213 Phase transition kinetics (dpeaa)DE-He213 Artificial neural networks (dpeaa)DE-He213 Critical material attributes (dpeaa)DE-He213 Development of antiviral drug product (dpeaa)DE-He213 |
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de Freitas-Marques, Maria Betânia |
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antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and hirshfeld surface properties |
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Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties |
| abstract |
Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract © Akadémiai Kiadó, Budapest, Hungary 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. |
| abstractGer |
Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract © Akadémiai Kiadó, Budapest, Hungary 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. |
| abstract_unstemmed |
Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. Graphical abstract © Akadémiai Kiadó, Budapest, Hungary 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. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000naa a22002652 4500</leader><controlfield tag="001">SPR056985770</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240817064718.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">240817s2024 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s10973-024-13275-5</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR056985770</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s10973-024-13275-5-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">de Freitas-Marques, Maria Betânia</subfield><subfield code="e">verfasserin</subfield><subfield code="0">(orcid)0000-0002-0561-2343</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Antiviral drugs preformulation: thermal energy effects by multilayer perceptron network approach and Hirshfeld surface properties</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2024</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Akadémiai Kiadó, Budapest, Hungary 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.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Relevant drugs, atazanavir sulfate (ATA) and ritonavir (RIT), must be studied for their physicochemical properties to determine the critical material attributes that affect product technology. Interactions of the surrounding molecules calculated by the Hirshfeld surface not only direct the internal arrangement of the crystal structure but also provide some insights into the behavior of both molecules. The non-isothermal Vyazovkin method and multilayer perceptron neural networks (MLP) from thermal analysis data were used for the kinetic studies. The thermal behavior of ATA indicates melting at 190.7 °C (ΔHm=71.5 J $ g^{−1} $) with decomposition (Ea = 101.8 kJ $ mol^{−1} $; α = 10%). For RIT indicates melting at 119.2 °C (ΔHm=66.5 J $ g^{−1} $) with decomposition (Ea = 100 K J $ mol^{−1} $; α = 10%). The kinetic model contribution AM2 describes the thermal decomposition of ATA and RIT. The Hirshfeld surface properties corroborated these results. The MLP model, under a wide range of heating conditions, proved to be adequate with a low residual error for adjustment. Hirshfeld surface and calorimetric parameters were applied to define the ATA and RIT critical material attributes for the R&D of pharmaceutical products. 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