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Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus
Background: Dipeptidyl peptidase IV (DPP-IV) is a multifunctional enzyme responsible for splitting the incretin hormone, which favors the release of insulin from the pancreatic beta cells. DPP-IV inhibitors prevent the degradation of incretins by the DPP-IV enzyme and are useful for the treatment of...
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| Published in: | National journal of physiology, pharmacy and pharmacology pharmacy and pharmacology, 2024, Vol.14 (4), p.1-735 |
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| container_end_page | 735 |
| container_issue | 4 |
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| container_title | National journal of physiology, pharmacy and pharmacology |
| container_volume | 14 |
| creator | R, Geetha K, Aishwarya Kannan, Iyanar |
| description | Background: Dipeptidyl peptidase IV (DPP-IV) is a multifunctional enzyme responsible for splitting the incretin hormone, which favors the release of insulin from the pancreatic beta cells. DPP-IV inhibitors prevent the degradation of incretins by the DPP-IV enzyme and are useful for the treatment of Type 2 diabetes. Procyanidins obtained from natural sources are polymers of catechin and epicatechin, which act as efficient intestinal DPP-IV inhibitors.
Aims and Objectives: The study aimed to perform molecular docking of procyanidin and its derivatives with human DPP-IV to determine its binding efficacy and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties.
Materials and Methods: The three-dimensional structure of human DPP IV was obtained from the RCSB - protein database. A total of 200 ligand derivatives of procyanidin were generated by the software ACD/ChemSketch. Initial quick docking (rough) was done using the software iGEMDOCK v2.0. The ones with the least binding energy were selected, and accurate docking was done in AutoDock 4.0 software. ADMET properties were analyzed using the Swiss ADME online tool.
Results: Among the three ligands, 6-azido-2-(3, 4-dihydroxyphenyl)-4-[2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-3, 4-dihydro-2H-1-benzopyran-8-y1]-3, 4-dihydro-2H-1-benzopyran-3, 5, 7-triol has excellent binding energy with good ADMET properties.
Conclusion: Using the molecular docking method in this study has led to the unveiling of a new natural DPP. IV inhibitor. This compound can be used as an effective drug candidate for treating type 2 diabetes mellitus. |
| doi_str_mv | 10.5455/njppp.2024.14.02097202419032024 |
| format | article |
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Aims and Objectives: The study aimed to perform molecular docking of procyanidin and its derivatives with human DPP-IV to determine its binding efficacy and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties.
Materials and Methods: The three-dimensional structure of human DPP IV was obtained from the RCSB - protein database. A total of 200 ligand derivatives of procyanidin were generated by the software ACD/ChemSketch. Initial quick docking (rough) was done using the software iGEMDOCK v2.0. The ones with the least binding energy were selected, and accurate docking was done in AutoDock 4.0 software. ADMET properties were analyzed using the Swiss ADME online tool.
Results: Among the three ligands, 6-azido-2-(3, 4-dihydroxyphenyl)-4-[2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-3, 4-dihydro-2H-1-benzopyran-8-y1]-3, 4-dihydro-2H-1-benzopyran-3, 5, 7-triol has excellent binding energy with good ADMET properties.
Conclusion: Using the molecular docking method in this study has led to the unveiling of a new natural DPP. IV inhibitor. This compound can be used as an effective drug candidate for treating type 2 diabetes mellitus.</description><identifier>ISSN: 2320-4672</identifier><identifier>EISSN: 2231-3206</identifier><identifier>DOI: 10.5455/njppp.2024.14.02097202419032024</identifier><language>eng</language><publisher>Surat: Association of Physiologists, Pharmacists & Pharmacologists</publisher><subject>Antidiabetics ; Diabetes ; Energy ; Enzymes ; Flavonoids ; Glucose ; Homeostasis ; Hormones ; Insulin ; Kinases ; Ligands ; Peptides ; Proteins</subject><ispartof>National journal of physiology, pharmacy and pharmacology, 2024, Vol.14 (4), p.1-735</ispartof><rights>2024. This work is published under https://creativecommons.org/licenses/by-nc-sa/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.proquest.com/docview/3037090424?pq-origsite=primo$$EHTML$$P50$$Gproquest$$Hfree_for_read</linktohtml><link.rule.ids>315,786,790,4043,25783,27956,27957,27958,37047,44625</link.rule.ids></links><search><creatorcontrib>R, Geetha</creatorcontrib><creatorcontrib>K, Aishwarya</creatorcontrib><creatorcontrib>Kannan, Iyanar</creatorcontrib><title>Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus</title><title>National journal of physiology, pharmacy and pharmacology</title><description>Background: Dipeptidyl peptidase IV (DPP-IV) is a multifunctional enzyme responsible for splitting the incretin hormone, which favors the release of insulin from the pancreatic beta cells. DPP-IV inhibitors prevent the degradation of incretins by the DPP-IV enzyme and are useful for the treatment of Type 2 diabetes. Procyanidins obtained from natural sources are polymers of catechin and epicatechin, which act as efficient intestinal DPP-IV inhibitors.
Aims and Objectives: The study aimed to perform molecular docking of procyanidin and its derivatives with human DPP-IV to determine its binding efficacy and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties.
Materials and Methods: The three-dimensional structure of human DPP IV was obtained from the RCSB - protein database. A total of 200 ligand derivatives of procyanidin were generated by the software ACD/ChemSketch. Initial quick docking (rough) was done using the software iGEMDOCK v2.0. The ones with the least binding energy were selected, and accurate docking was done in AutoDock 4.0 software. ADMET properties were analyzed using the Swiss ADME online tool.
Results: Among the three ligands, 6-azido-2-(3, 4-dihydroxyphenyl)-4-[2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-3, 4-dihydro-2H-1-benzopyran-8-y1]-3, 4-dihydro-2H-1-benzopyran-3, 5, 7-triol has excellent binding energy with good ADMET properties.
Conclusion: Using the molecular docking method in this study has led to the unveiling of a new natural DPP. IV inhibitor. This compound can be used as an effective drug candidate for treating type 2 diabetes mellitus.</description><subject>Antidiabetics</subject><subject>Diabetes</subject><subject>Energy</subject><subject>Enzymes</subject><subject>Flavonoids</subject><subject>Glucose</subject><subject>Homeostasis</subject><subject>Hormones</subject><subject>Insulin</subject><subject>Kinases</subject><subject>Ligands</subject><subject>Peptides</subject><subject>Proteins</subject><issn>2320-4672</issn><issn>2231-3206</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><recordid>eNplUctu2zAQFIoWiJH4Hwj0kJPc5UOWeQoKo20MuMjF6JVYPlTTlSmVpAzoI_rPoePcupeZAWZ3sTtV9Uhh1Yim-RJO4ziuGDCxomIFDGR7FVQCv-KHasEYp3UR64-FF6zFumV31TKlE5SSghbHovr3c-idmXqMxA7mjw-_ScqTnckQyBgHM2Pw1gdiXfQXzP7iEsFEAuYpYk-sH92YvZ17ciOYXL37RXw4eu3zEFOhJB8dydFhPruQydCRwzw6wko3apfLxLPre5-n9FB96rBPbvmO99Xh-7fD9rnev_zYbb_ua7MRokYBwnaUS6Cy1RrpxhhtmQRowdgGLKeNa63WsBadbh1ayXUHKNBsUNqO31efb2PLhX8nl7I6DVMMZaPiwFuQIJgorqeby8Qhpeg6NUZ_xjgrCuqagnpLQV0frqhQ_6XAXwG7CoCa</recordid><startdate>2024</startdate><enddate>2024</enddate><creator>R, Geetha</creator><creator>K, Aishwarya</creator><creator>Kannan, Iyanar</creator><general>Association of Physiologists, Pharmacists & Pharmacologists</general><scope>AAYXX</scope><scope>CITATION</scope><scope>04Q</scope><scope>04S</scope><scope>04W</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</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>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>2024</creationdate><title>Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus</title><author>R, Geetha ; K, Aishwarya ; Kannan, Iyanar</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c844-a404df1390197bba18ccbd290070cd50d315e7dbb064fb7ead93bf0a4ac8a9df3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Antidiabetics</topic><topic>Diabetes</topic><topic>Energy</topic><topic>Enzymes</topic><topic>Flavonoids</topic><topic>Glucose</topic><topic>Homeostasis</topic><topic>Hormones</topic><topic>Insulin</topic><topic>Kinases</topic><topic>Ligands</topic><topic>Peptides</topic><topic>Proteins</topic><toplevel>online_resources</toplevel><creatorcontrib>R, Geetha</creatorcontrib><creatorcontrib>K, Aishwarya</creatorcontrib><creatorcontrib>Kannan, Iyanar</creatorcontrib><collection>CrossRef</collection><collection>India Database</collection><collection>India Database: Business</collection><collection>India Database: Science & Technology</collection><collection>ProQuest Central (Corporate)</collection><collection>ProQuest Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</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)</collection><collection>ProQuest Central</collection><collection>ProQuest Central Essentials</collection><collection>AUTh Library subscriptions: ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central</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>ProQuest - 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>ProQuest Central China</collection><jtitle>National journal of physiology, pharmacy and pharmacology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>R, Geetha</au><au>K, Aishwarya</au><au>Kannan, Iyanar</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus</atitle><jtitle>National journal of physiology, pharmacy and pharmacology</jtitle><date>2024</date><risdate>2024</risdate><volume>14</volume><issue>4</issue><spage>1</spage><epage>735</epage><pages>1-735</pages><issn>2320-4672</issn><eissn>2231-3206</eissn><abstract>Background: Dipeptidyl peptidase IV (DPP-IV) is a multifunctional enzyme responsible for splitting the incretin hormone, which favors the release of insulin from the pancreatic beta cells. DPP-IV inhibitors prevent the degradation of incretins by the DPP-IV enzyme and are useful for the treatment of Type 2 diabetes. Procyanidins obtained from natural sources are polymers of catechin and epicatechin, which act as efficient intestinal DPP-IV inhibitors.
Aims and Objectives: The study aimed to perform molecular docking of procyanidin and its derivatives with human DPP-IV to determine its binding efficacy and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties.
Materials and Methods: The three-dimensional structure of human DPP IV was obtained from the RCSB - protein database. A total of 200 ligand derivatives of procyanidin were generated by the software ACD/ChemSketch. Initial quick docking (rough) was done using the software iGEMDOCK v2.0. The ones with the least binding energy were selected, and accurate docking was done in AutoDock 4.0 software. ADMET properties were analyzed using the Swiss ADME online tool.
Results: Among the three ligands, 6-azido-2-(3, 4-dihydroxyphenyl)-4-[2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-3, 4-dihydro-2H-1-benzopyran-8-y1]-3, 4-dihydro-2H-1-benzopyran-3, 5, 7-triol has excellent binding energy with good ADMET properties.
Conclusion: Using the molecular docking method in this study has led to the unveiling of a new natural DPP. IV inhibitor. This compound can be used as an effective drug candidate for treating type 2 diabetes mellitus.</abstract><cop>Surat</cop><pub>Association of Physiologists, Pharmacists & Pharmacologists</pub><doi>10.5455/njppp.2024.14.02097202419032024</doi><tpages>8</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | National journal of physiology, pharmacy and pharmacology, 2024, Vol.14 (4), p.1-735 |
| issn | 2320-4672 2231-3206 |
| language | eng |
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| subjects | Antidiabetics Diabetes Energy Enzymes Flavonoids Glucose Homeostasis Hormones Insulin Kinases Ligands Peptides Proteins |
| title | Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus |
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