Assessing the multitargeted antidiabetic potential of three pomegranate peel-specific metabolites: An in silico and pharmacokinetics study
Diabetes is a chronic metabolic disorder that occurs due to impaired secretion of insulin, insulin resistance, or both. Recent studies show that the antidiabetic drugs used to control hyperglycemic levels are associated with undesirable adverse effects. Therefore, developing a safe and effective med...
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| Veröffentlicht in: | Food Science & Nutrition 2023-11, Vol.11 (11), p.7188-7205 |
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| description | Diabetes is a chronic metabolic disorder that occurs due to impaired secretion of insulin, insulin resistance, or both. Recent studies show that the antidiabetic drugs used to control hyperglycemic levels are associated with undesirable adverse effects. Therefore, developing a safe and effective medicine with antidiabetic potential is needed. In this context, in silico studies are considered a rapid, effectual, and cost-effective method in drug discovery procedures. It is evident from the literature that plant-based natural components have shown promising outcomes in drug development to alleviate various diseases and hence have diversified the screening of potential antidiabetic agents. Purposely, in the present study, an in silico approach was performed on three
peel metabolites (punicalin, punicalagin, and ellagic acid). All these three compounds were docked against nine protein targets involved in glucose metabolism (GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2). These three pomegranate-specific compounds demonstrated significant interactions with GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2 protein targets. Specifically, punicalin, punicalagin, and ellagic acid revealed significant binding scores (-9.2, -9.3, -8.1, -9.1, -8.5, -11.3, -9.2, -9.5, -10.1 kcal/mol; -10, -9.9, -8.5, -8.9, -10.4, -9.0, -10.2, -9.4, -9.0 kcal/mol; and -8.1, -8.0, -8.0, -6.8, -8.7, -7.8, -8.3, -8.1, -8.1 kcal/mol, respectively), with nine protein targets mentioned above. Hence, punicalin, punicalagin, and ellagic acid can be promising candidates in drug discovery to manage diabetes. Furthermore, in vivo and clinical trials must be conducted to validate the outcomes of the current study. |
| doi_str_mv | 10.1002/fsn3.3644 |
| format | Article |
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peel metabolites (punicalin, punicalagin, and ellagic acid). All these three compounds were docked against nine protein targets involved in glucose metabolism (GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2). These three pomegranate-specific compounds demonstrated significant interactions with GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2 protein targets. Specifically, punicalin, punicalagin, and ellagic acid revealed significant binding scores (-9.2, -9.3, -8.1, -9.1, -8.5, -11.3, -9.2, -9.5, -10.1 kcal/mol; -10, -9.9, -8.5, -8.9, -10.4, -9.0, -10.2, -9.4, -9.0 kcal/mol; and -8.1, -8.0, -8.0, -6.8, -8.7, -7.8, -8.3, -8.1, -8.1 kcal/mol, respectively), with nine protein targets mentioned above. Hence, punicalin, punicalagin, and ellagic acid can be promising candidates in drug discovery to manage diabetes. Furthermore, in vivo and clinical trials must be conducted to validate the outcomes of the current study.</description><identifier>ISSN: 2048-7177</identifier><identifier>EISSN: 2048-7177</identifier><identifier>DOI: 10.1002/fsn3.3644</identifier><identifier>PMID: 37970376</identifier><language>eng</language><publisher>United States: John Wiley & Sons, Inc</publisher><subject>Amino acids ; Amylases ; Antidiabetics ; Clinical trials ; Development and progression ; Dextrose ; Diabetes mellitus ; Diabetes therapy ; Disease management ; Drug development ; Drug discovery ; Ellagic acid ; Fruits ; Glucose ; Glucose metabolism ; Glucosidase ; Hypoglycemic agents ; Insulin ; Insulin resistance ; Medicin och hälsovetenskap ; Metabolic disorders ; Metabolites ; Original ; Peroxisome proliferator-activated receptors ; Pharmacokinetics ; Physiological aspects ; Phytochemicals ; Protein turnover ; Proteins ; R&D ; Research & development ; Type 2 diabetes ; α-Amylase ; α-Glucosidase</subject><ispartof>Food Science & Nutrition, 2023-11, Vol.11 (11), p.7188-7205</ispartof><rights>2023 The Authors. Food Science & Nutrition published by Wiley Periodicals LLC.</rights><rights>COPYRIGHT 2023 John Wiley & Sons, Inc.</rights><rights>2023. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>2023 The Authors. published by Wiley Periodicals LLC.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c559t-c5156193d8ba3de06298152f865fbc2b65fd6c3d2ea2d1584ded174e84804be43</citedby><cites>FETCH-LOGICAL-c559t-c5156193d8ba3de06298152f865fbc2b65fd6c3d2ea2d1584ded174e84804be43</cites><orcidid>0000-0002-8260-2501</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10630828/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10630828/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,552,727,780,784,885,27922,27923,53789,53791</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37970376$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttp://kipublications.ki.se/Default.aspx?queryparsed=id:153838696$$DView record from Swedish Publication Index$$Hfree_for_read</backlink></links><search><creatorcontrib>Gull, Hina</creatorcontrib><creatorcontrib>Ikram, Aqsa</creatorcontrib><creatorcontrib>Khalil, Anees Ahmed</creatorcontrib><creatorcontrib>Ahmed, Zahoor</creatorcontrib><creatorcontrib>Nemat, Arash</creatorcontrib><title>Assessing the multitargeted antidiabetic potential of three pomegranate peel-specific metabolites: An in silico and pharmacokinetics study</title><title>Food Science & Nutrition</title><addtitle>Food Sci Nutr</addtitle><description>Diabetes is a chronic metabolic disorder that occurs due to impaired secretion of insulin, insulin resistance, or both. Recent studies show that the antidiabetic drugs used to control hyperglycemic levels are associated with undesirable adverse effects. Therefore, developing a safe and effective medicine with antidiabetic potential is needed. In this context, in silico studies are considered a rapid, effectual, and cost-effective method in drug discovery procedures. It is evident from the literature that plant-based natural components have shown promising outcomes in drug development to alleviate various diseases and hence have diversified the screening of potential antidiabetic agents. Purposely, in the present study, an in silico approach was performed on three
peel metabolites (punicalin, punicalagin, and ellagic acid). All these three compounds were docked against nine protein targets involved in glucose metabolism (GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2). These three pomegranate-specific compounds demonstrated significant interactions with GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2 protein targets. Specifically, punicalin, punicalagin, and ellagic acid revealed significant binding scores (-9.2, -9.3, -8.1, -9.1, -8.5, -11.3, -9.2, -9.5, -10.1 kcal/mol; -10, -9.9, -8.5, -8.9, -10.4, -9.0, -10.2, -9.4, -9.0 kcal/mol; and -8.1, -8.0, -8.0, -6.8, -8.7, -7.8, -8.3, -8.1, -8.1 kcal/mol, respectively), with nine protein targets mentioned above. Hence, punicalin, punicalagin, and ellagic acid can be promising candidates in drug discovery to manage diabetes. Furthermore, in vivo and clinical trials must be conducted to validate the outcomes of the current study.</description><subject>Amino acids</subject><subject>Amylases</subject><subject>Antidiabetics</subject><subject>Clinical trials</subject><subject>Development and progression</subject><subject>Dextrose</subject><subject>Diabetes mellitus</subject><subject>Diabetes therapy</subject><subject>Disease management</subject><subject>Drug development</subject><subject>Drug discovery</subject><subject>Ellagic acid</subject><subject>Fruits</subject><subject>Glucose</subject><subject>Glucose metabolism</subject><subject>Glucosidase</subject><subject>Hypoglycemic agents</subject><subject>Insulin</subject><subject>Insulin resistance</subject><subject>Medicin och hälsovetenskap</subject><subject>Metabolic disorders</subject><subject>Metabolites</subject><subject>Original</subject><subject>Peroxisome proliferator-activated receptors</subject><subject>Pharmacokinetics</subject><subject>Physiological aspects</subject><subject>Phytochemicals</subject><subject>Protein turnover</subject><subject>Proteins</subject><subject>R&D</subject><subject>Research & development</subject><subject>Type 2 diabetes</subject><subject>α-Amylase</subject><subject>α-Glucosidase</subject><issn>2048-7177</issn><issn>2048-7177</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>8G5</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><sourceid>GUQSH</sourceid><sourceid>M2O</sourceid><sourceid>D8T</sourceid><recordid>eNp1kstu1DAUhiMEolXpghdAkdjAIoMvie2wQaOKm1SJDawtJz6ZcZvYwXaK-go8NSeaaWmRsCX7-OT7f19yiuIlJRtKCHs3JM83XNT1k-KUkVpVkkr59EF8UpyndEWwtTUVjD0vTrhsJeFSnBa_tylBSs7vyryHclrG7LKJO8hgS-Ozs850kF1fziEDrs1YhgHZCICpCXbReJMxBhirNEPvBoQnyKYLo8uQ3pdbXzpfJje6PqCnLee9iZPpw7Xzq3UqU17s7Yvi2WDGBOfH-az48enj94sv1eW3z18vtpdV3zRtxpE2grbcqs5wC0SwVtGGDUo0Q9ezDicrem4ZGGZpo2oLlsoaVK1I3UHNz4rq4Jt-wbx0eo5uMvFWB-P0MXWNEWjFV3Pk2__ycwz2r-hOSBuuuBKtQO2HgxaBCWyPLxjN-Nji0Rfv9noXbjQlghPFFDq8OTrE8HOBlPXkUg_jaDyEJWmmWiIb0XCG6Ot_0KuwRI9viZQS63XEarg5UDszgnZ-CLhxj93ChD_Iw-Awv5VSkqYmDUHB24OgjyGlCMP98SnRawnqtQT1WoLIvnp433vyruD4H-wj23w</recordid><startdate>20231101</startdate><enddate>20231101</enddate><creator>Gull, Hina</creator><creator>Ikram, Aqsa</creator><creator>Khalil, Anees Ahmed</creator><creator>Ahmed, Zahoor</creator><creator>Nemat, Arash</creator><general>John Wiley & Sons, Inc</general><general>John Wiley and Sons 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the multitargeted antidiabetic potential of three pomegranate peel-specific metabolites: An in silico and pharmacokinetics study</title><author>Gull, Hina ; Ikram, Aqsa ; Khalil, Anees Ahmed ; Ahmed, Zahoor ; Nemat, Arash</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c559t-c5156193d8ba3de06298152f865fbc2b65fd6c3d2ea2d1584ded174e84804be43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Amino acids</topic><topic>Amylases</topic><topic>Antidiabetics</topic><topic>Clinical trials</topic><topic>Development and progression</topic><topic>Dextrose</topic><topic>Diabetes mellitus</topic><topic>Diabetes therapy</topic><topic>Disease management</topic><topic>Drug development</topic><topic>Drug discovery</topic><topic>Ellagic acid</topic><topic>Fruits</topic><topic>Glucose</topic><topic>Glucose metabolism</topic><topic>Glucosidase</topic><topic>Hypoglycemic agents</topic><topic>Insulin</topic><topic>Insulin resistance</topic><topic>Medicin och hälsovetenskap</topic><topic>Metabolic disorders</topic><topic>Metabolites</topic><topic>Original</topic><topic>Peroxisome proliferator-activated receptors</topic><topic>Pharmacokinetics</topic><topic>Physiological aspects</topic><topic>Phytochemicals</topic><topic>Protein turnover</topic><topic>Proteins</topic><topic>R&D</topic><topic>Research & development</topic><topic>Type 2 diabetes</topic><topic>α-Amylase</topic><topic>α-Glucosidase</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gull, Hina</creatorcontrib><creatorcontrib>Ikram, Aqsa</creatorcontrib><creatorcontrib>Khalil, Anees Ahmed</creatorcontrib><creatorcontrib>Ahmed, Zahoor</creatorcontrib><creatorcontrib>Nemat, Arash</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Gale Academic OneFile</collection><collection>ProQuest Central 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study</atitle><jtitle>Food Science & Nutrition</jtitle><addtitle>Food Sci Nutr</addtitle><date>2023-11-01</date><risdate>2023</risdate><volume>11</volume><issue>11</issue><spage>7188</spage><epage>7205</epage><pages>7188-7205</pages><issn>2048-7177</issn><eissn>2048-7177</eissn><abstract>Diabetes is a chronic metabolic disorder that occurs due to impaired secretion of insulin, insulin resistance, or both. Recent studies show that the antidiabetic drugs used to control hyperglycemic levels are associated with undesirable adverse effects. Therefore, developing a safe and effective medicine with antidiabetic potential is needed. In this context, in silico studies are considered a rapid, effectual, and cost-effective method in drug discovery procedures. It is evident from the literature that plant-based natural components have shown promising outcomes in drug development to alleviate various diseases and hence have diversified the screening of potential antidiabetic agents. Purposely, in the present study, an in silico approach was performed on three
peel metabolites (punicalin, punicalagin, and ellagic acid). All these three compounds were docked against nine protein targets involved in glucose metabolism (GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2). These three pomegranate-specific compounds demonstrated significant interactions with GFAT, PTP1β, PPAR-ᵞ, TKIR, RBP4, α-amylase, α-glucosidase, GCK, and AQP-2 protein targets. Specifically, punicalin, punicalagin, and ellagic acid revealed significant binding scores (-9.2, -9.3, -8.1, -9.1, -8.5, -11.3, -9.2, -9.5, -10.1 kcal/mol; -10, -9.9, -8.5, -8.9, -10.4, -9.0, -10.2, -9.4, -9.0 kcal/mol; and -8.1, -8.0, -8.0, -6.8, -8.7, -7.8, -8.3, -8.1, -8.1 kcal/mol, respectively), with nine protein targets mentioned above. Hence, punicalin, punicalagin, and ellagic acid can be promising candidates in drug discovery to manage diabetes. Furthermore, in vivo and clinical trials must be conducted to validate the outcomes of the current study.</abstract><cop>United States</cop><pub>John Wiley & Sons, Inc</pub><pmid>37970376</pmid><doi>10.1002/fsn3.3644</doi><tpages>18</tpages><orcidid>https://orcid.org/0000-0002-8260-2501</orcidid><oa>free_for_read</oa></addata></record> |
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| source | Wiley Online Library Journals Frontfile Complete; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; SWEPUB Freely available online; Wiley-Blackwell Open Access Titles; PubMed Central |
| subjects | Amino acids Amylases Antidiabetics Clinical trials Development and progression Dextrose Diabetes mellitus Diabetes therapy Disease management Drug development Drug discovery Ellagic acid Fruits Glucose Glucose metabolism Glucosidase Hypoglycemic agents Insulin Insulin resistance Medicin och hälsovetenskap Metabolic disorders Metabolites Original Peroxisome proliferator-activated receptors Pharmacokinetics Physiological aspects Phytochemicals Protein turnover Proteins R&D Research & development Type 2 diabetes α-Amylase α-Glucosidase |
| title | Assessing the multitargeted antidiabetic potential of three pomegranate peel-specific metabolites: An in silico and pharmacokinetics study |
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