The interaction between sweet potato leaves (Ipomoea batatas) bioactive compounds and inflammation enzymes: An in-silico study.
| Title: | The interaction between sweet potato leaves (Ipomoea batatas) bioactive compounds and inflammation enzymes: An in-silico study. |
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| Authors: | Permatasari, Devi1 (AUTHOR), Aji, Galih Kusuma2 (AUTHOR) gali003@brin.go.id, Rahayu, Maya Damayanti1 (AUTHOR), Nasori, Achmad Sofian2 (AUTHOR), Wiguna, Bangkit2 (AUTHOR), Ernawati, Fitrah3 (AUTHOR), Atmaji, Priyo2 (AUTHOR), Muhamaludin2 (AUTHOR), Pongtuluran, Olivia Bunga2 (AUTHOR) |
| Source: | AIP Conference Proceedings. 2025, Vol. 3248 Issue 1, p1-12. 12p. |
| Subject Terms: | *BIOACTIVE compounds, *SWEET potatoes, *CYCLOOXYGENASE 2 inhibitors, *ANTI-inflammatory agents, *ONLINE databases |
| Abstract: | Inflammation is an immune reaction that serves to protect against external agents' attack, which causes damage to the cells, and organs. Despite inflammatory drugs, this reaction might be reduced by natural compounds due to their bioactive compounds, such as sweet potato leaves. Thus, an in-silico study, examining the sweet potato leaves bioactive compounds against inflammation enzymes such as inducible nitrite oxide synthase (iNOS), and cyclooxygenase-2 (COX-2), was performed. The iNOS (3E7G) and COX-2 (5IKQ) were downloaded from https://www.rcsb.org/pdb. Ligands were selected from works of literature and online databases, applying only bioactive compounds that passed the Lipinski rules. In addition, known iNOS and COX-2 inhibitor drugs were also used as the positive controls. The interaction of ligand-enzyme was done using Molegro 7 software. Furthermore, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) study of compounds was investigated using web-based prediction tools. The results found that the five-best compounds to inhibit iNOS were LysoPC 16:2(2n isomer), 5-feruloylquinic acid, 4-feruloylquinic acid, 3-feruloylquinic acid, and 5-caffeoylquinic acid, showing MolDock results of -130.87, -120.80, -116.17, -112.75, and-109.28 kcal/mol, respectively. In addition, the top-five compounds also exhibited inhibitory activity against COX-2 enzyme, which were 4-caffeoylquinic acid, isorhamnetin, jaceosidin, diosmetin, and myricetin, resulting in MolDock scores of -135.47, -128.83, -126.89, -125.90, and -121.33 kcal/mol, respectively. ADMET study of the five-best ranks compounds from iNOS and COX-2 study exhibited that jaceosidin, isorhamnetin, diosmetin, and myricetin had better absorption compared to other compounds, and all of the compounds showed no toxicity in hERG I and hERG II inhibitor, AMES toxicity, and hepatotoxicity prediction. In conclusion, this study highlighted that the bioactive compounds of sweet potato leaves might be used as an anti-inflammatory agent. [ABSTRACT FROM AUTHOR] |
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| Items | – Name: Title Label: Title Group: Ti Data: The interaction between sweet potato leaves (Ipomoea batatas) bioactive compounds and inflammation enzymes: An in-silico study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Permatasari%2C+Devi%22">Permatasari, Devi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Aji%2C+Galih+Kusuma%22">Aji, Galih Kusuma</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> gali003@brin.go.id</i><br /><searchLink fieldCode="AR" term="%22Rahayu%2C+Maya+Damayanti%22">Rahayu, Maya Damayanti</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Nasori%2C+Achmad+Sofian%22">Nasori, Achmad Sofian</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wiguna%2C+Bangkit%22">Wiguna, Bangkit</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ernawati%2C+Fitrah%22">Ernawati, Fitrah</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Atmaji%2C+Priyo%22">Atmaji, Priyo</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Muhamaludin%22">Muhamaludin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pongtuluran%2C+Olivia+Bunga%22">Pongtuluran, Olivia Bunga</searchLink><relatesTo>2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22AIP+Conference+Proceedings%22">AIP Conference Proceedings</searchLink>. 2025, Vol. 3248 Issue 1, p1-12. 12p. – Name: Subject Label: Subject Terms Group: Su Data: *<searchLink fieldCode="DE" term="%22BIOACTIVE+compounds%22">BIOACTIVE compounds</searchLink><br />*<searchLink fieldCode="DE" term="%22SWEET+potatoes%22">SWEET potatoes</searchLink><br />*<searchLink fieldCode="DE" term="%22CYCLOOXYGENASE+2+inhibitors%22">CYCLOOXYGENASE 2 inhibitors</searchLink><br />*<searchLink fieldCode="DE" term="%22ANTI-inflammatory+agents%22">ANTI-inflammatory agents</searchLink><br />*<searchLink fieldCode="DE" term="%22ONLINE+databases%22">ONLINE databases</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Inflammation is an immune reaction that serves to protect against external agents' attack, which causes damage to the cells, and organs. Despite inflammatory drugs, this reaction might be reduced by natural compounds due to their bioactive compounds, such as sweet potato leaves. Thus, an in-silico study, examining the sweet potato leaves bioactive compounds against inflammation enzymes such as inducible nitrite oxide synthase (iNOS), and cyclooxygenase-2 (COX-2), was performed. The iNOS (3E7G) and COX-2 (5IKQ) were downloaded from https://www.rcsb.org/pdb. Ligands were selected from works of literature and online databases, applying only bioactive compounds that passed the Lipinski rules. In addition, known iNOS and COX-2 inhibitor drugs were also used as the positive controls. The interaction of ligand-enzyme was done using Molegro 7 software. Furthermore, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) study of compounds was investigated using web-based prediction tools. The results found that the five-best compounds to inhibit iNOS were LysoPC 16:2(2n isomer), 5-feruloylquinic acid, 4-feruloylquinic acid, 3-feruloylquinic acid, and 5-caffeoylquinic acid, showing MolDock results of -130.87, -120.80, -116.17, -112.75, and-109.28 kcal/mol, respectively. In addition, the top-five compounds also exhibited inhibitory activity against COX-2 enzyme, which were 4-caffeoylquinic acid, isorhamnetin, jaceosidin, diosmetin, and myricetin, resulting in MolDock scores of -135.47, -128.83, -126.89, -125.90, and -121.33 kcal/mol, respectively. ADMET study of the five-best ranks compounds from iNOS and COX-2 study exhibited that jaceosidin, isorhamnetin, diosmetin, and myricetin had better absorption compared to other compounds, and all of the compounds showed no toxicity in hERG I and hERG II inhibitor, AMES toxicity, and hepatotoxicity prediction. In conclusion, this study highlighted that the bioactive compounds of sweet potato leaves might be used as an anti-inflammatory agent. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of AIP Conference Proceedings is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1063/5.0236702 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 1 Subjects: – SubjectFull: BIOACTIVE compounds Type: general – SubjectFull: SWEET potatoes Type: general – SubjectFull: CYCLOOXYGENASE 2 inhibitors Type: general – SubjectFull: ANTI-inflammatory agents Type: general – SubjectFull: ONLINE databases Type: general Titles: – TitleFull: The interaction between sweet potato leaves (Ipomoea batatas) bioactive compounds and inflammation enzymes: An in-silico study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Permatasari, Devi – PersonEntity: Name: NameFull: Aji, Galih Kusuma – PersonEntity: Name: NameFull: Rahayu, Maya Damayanti – PersonEntity: Name: NameFull: Nasori, Achmad Sofian – PersonEntity: Name: NameFull: Wiguna, Bangkit – PersonEntity: Name: NameFull: Ernawati, Fitrah – PersonEntity: Name: NameFull: Atmaji, Priyo – PersonEntity: Name: NameFull: Muhamaludin – PersonEntity: Name: NameFull: Pongtuluran, Olivia Bunga IsPartOfRelationships: – BibEntity: Dates: – D: 03 M: 01 Text: 2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 0094243X Numbering: – Type: volume Value: 3248 – Type: issue Value: 1 Titles: – TitleFull: AIP Conference Proceedings Type: main |
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