GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents

GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents

The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amy...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Compounds 2021-12, Vol.1 (3), p.116-124
Hauptverfasser: Zeb, Muhammad Aurang, Rahman, Taj Ur, Sajid, Muhammad, Xiao, Weilie, Musharraf, Syed Ghulam, Bibi, Shabana, Akitsu, Takashiro, Liaqat, Wajiha
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 124
container_issue 3
container_start_page 116
container_title Compounds
container_volume 1
creator Zeb, Muhammad Aurang
Rahman, Taj Ur
Sajid, Muhammad
Xiao, Weilie
Musharraf, Syed Ghulam
Bibi, Shabana
Akitsu, Takashiro
Liaqat, Wajiha
description The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amylase inhibitory potential with a docking score of −8.2944994 and the interaction with alpha-glucosidase enzyme was −9.73762512, followed by 9, 12, 15-Octadecatrienoic acid, 2, 3-dihydroxypropyl ester, (Z, Z, Z)-(83) with a docking score of −9.59869957, showed outstanding results in all the stages of the study and may be shown as the most auspicious phytochemical resulting from the docking studies of the new antidiabetic drug. Additionally, Pharmacokinetic and PASS studies revealed their drug-likeness, expected safety upon consumption, and likely pharmacological effects.
doi_str_mv 10.3390/compounds1030010
format Article
fullrecord <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_3390_compounds1030010</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_3390_compounds1030010</sourcerecordid><originalsourceid>FETCH-LOGICAL-c285t-88e85527fc1b2bc6d6586bf8c9ff07e4bbc56a132db00f49bfd90a751bc671c73</originalsourceid><addsrcrecordid>eNpdkE9LwzAchoMoOObuHvMFqr8kS5seR9E5mAycnkv-2kiblCY77Ntb0cPw9D68vLyHB6F7Ag-M1fCo4zDGUzCJAAMgcIUWtKxYUdZEXF_wLVql9AUAVNRMcLpA7bYpXo94E2R_Tj5hGQzeBXz0vdcRb8ZxilJ3NuHo5t74z-jsJHFn8xwhdxK_xZjxwfe46ezgtZwhhpR9PtmQ0x26cbJPdvWXS_Tx_PTevBT7w3bXbPaFpoLnQggrOKeV00RRpUtTclEqJ3TtHFR2rZTmpSSMGgXg1rVypgZZcTJvK6IrtkTw-6unmNJkXTtOfpDTuSXQ_jhq_zti3xvJXVI</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents</title><source>DOAJ Directory of Open Access Journals</source><source>MDPI - Multidisciplinary Digital Publishing Institute</source><creator>Zeb, Muhammad Aurang ; Rahman, Taj Ur ; Sajid, Muhammad ; Xiao, Weilie ; Musharraf, Syed Ghulam ; Bibi, Shabana ; Akitsu, Takashiro ; Liaqat, Wajiha</creator><creatorcontrib>Zeb, Muhammad Aurang ; Rahman, Taj Ur ; Sajid, Muhammad ; Xiao, Weilie ; Musharraf, Syed Ghulam ; Bibi, Shabana ; Akitsu, Takashiro ; Liaqat, Wajiha</creatorcontrib><description>The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amylase inhibitory potential with a docking score of −8.2944994 and the interaction with alpha-glucosidase enzyme was −9.73762512, followed by 9, 12, 15-Octadecatrienoic acid, 2, 3-dihydroxypropyl ester, (Z, Z, Z)-(83) with a docking score of −9.59869957, showed outstanding results in all the stages of the study and may be shown as the most auspicious phytochemical resulting from the docking studies of the new antidiabetic drug. Additionally, Pharmacokinetic and PASS studies revealed their drug-likeness, expected safety upon consumption, and likely pharmacological effects.</description><identifier>ISSN: 2673-6918</identifier><identifier>EISSN: 2673-6918</identifier><identifier>DOI: 10.3390/compounds1030010</identifier><language>eng</language><ispartof>Compounds, 2021-12, Vol.1 (3), p.116-124</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c285t-88e85527fc1b2bc6d6586bf8c9ff07e4bbc56a132db00f49bfd90a751bc671c73</citedby><cites>FETCH-LOGICAL-c285t-88e85527fc1b2bc6d6586bf8c9ff07e4bbc56a132db00f49bfd90a751bc671c73</cites><orcidid>0000-0002-5993-3281 ; 0000-0001-5841-3500</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,864,27924,27925</link.rule.ids></links><search><creatorcontrib>Zeb, Muhammad Aurang</creatorcontrib><creatorcontrib>Rahman, Taj Ur</creatorcontrib><creatorcontrib>Sajid, Muhammad</creatorcontrib><creatorcontrib>Xiao, Weilie</creatorcontrib><creatorcontrib>Musharraf, Syed Ghulam</creatorcontrib><creatorcontrib>Bibi, Shabana</creatorcontrib><creatorcontrib>Akitsu, Takashiro</creatorcontrib><creatorcontrib>Liaqat, Wajiha</creatorcontrib><title>GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents</title><title>Compounds</title><description>The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amylase inhibitory potential with a docking score of −8.2944994 and the interaction with alpha-glucosidase enzyme was −9.73762512, followed by 9, 12, 15-Octadecatrienoic acid, 2, 3-dihydroxypropyl ester, (Z, Z, Z)-(83) with a docking score of −9.59869957, showed outstanding results in all the stages of the study and may be shown as the most auspicious phytochemical resulting from the docking studies of the new antidiabetic drug. Additionally, Pharmacokinetic and PASS studies revealed their drug-likeness, expected safety upon consumption, and likely pharmacological effects.</description><issn>2673-6918</issn><issn>2673-6918</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkE9LwzAchoMoOObuHvMFqr8kS5seR9E5mAycnkv-2kiblCY77Ntb0cPw9D68vLyHB6F7Ag-M1fCo4zDGUzCJAAMgcIUWtKxYUdZEXF_wLVql9AUAVNRMcLpA7bYpXo94E2R_Tj5hGQzeBXz0vdcRb8ZxilJ3NuHo5t74z-jsJHFn8xwhdxK_xZjxwfe46ezgtZwhhpR9PtmQ0x26cbJPdvWXS_Tx_PTevBT7w3bXbPaFpoLnQggrOKeV00RRpUtTclEqJ3TtHFR2rZTmpSSMGgXg1rVypgZZcTJvK6IrtkTw-6unmNJkXTtOfpDTuSXQ_jhq_zti3xvJXVI</recordid><startdate>20211201</startdate><enddate>20211201</enddate><creator>Zeb, Muhammad Aurang</creator><creator>Rahman, Taj Ur</creator><creator>Sajid, Muhammad</creator><creator>Xiao, Weilie</creator><creator>Musharraf, Syed Ghulam</creator><creator>Bibi, Shabana</creator><creator>Akitsu, Takashiro</creator><creator>Liaqat, Wajiha</creator><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-5993-3281</orcidid><orcidid>https://orcid.org/0000-0001-5841-3500</orcidid></search><sort><creationdate>20211201</creationdate><title>GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents</title><author>Zeb, Muhammad Aurang ; Rahman, Taj Ur ; Sajid, Muhammad ; Xiao, Weilie ; Musharraf, Syed Ghulam ; Bibi, Shabana ; Akitsu, Takashiro ; Liaqat, Wajiha</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c285t-88e85527fc1b2bc6d6586bf8c9ff07e4bbc56a132db00f49bfd90a751bc671c73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zeb, Muhammad Aurang</creatorcontrib><creatorcontrib>Rahman, Taj Ur</creatorcontrib><creatorcontrib>Sajid, Muhammad</creatorcontrib><creatorcontrib>Xiao, Weilie</creatorcontrib><creatorcontrib>Musharraf, Syed Ghulam</creatorcontrib><creatorcontrib>Bibi, Shabana</creatorcontrib><creatorcontrib>Akitsu, Takashiro</creatorcontrib><creatorcontrib>Liaqat, Wajiha</creatorcontrib><collection>CrossRef</collection><jtitle>Compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zeb, Muhammad Aurang</au><au>Rahman, Taj Ur</au><au>Sajid, Muhammad</au><au>Xiao, Weilie</au><au>Musharraf, Syed Ghulam</au><au>Bibi, Shabana</au><au>Akitsu, Takashiro</au><au>Liaqat, Wajiha</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents</atitle><jtitle>Compounds</jtitle><date>2021-12-01</date><risdate>2021</risdate><volume>1</volume><issue>3</issue><spage>116</spage><epage>124</epage><pages>116-124</pages><issn>2673-6918</issn><eissn>2673-6918</eissn><abstract>The phytochemical investigation on Indigofera heterantha root oil resulted in the identification of 121 phytochemicals using GC-MS analysis. These phytochemicals were docked against alpha-amylase, alpha-glucosidase enzymes. The docking results suggested that Hexacosyl acetate (121) possess alpha-amylase inhibitory potential with a docking score of −8.2944994 and the interaction with alpha-glucosidase enzyme was −9.73762512, followed by 9, 12, 15-Octadecatrienoic acid, 2, 3-dihydroxypropyl ester, (Z, Z, Z)-(83) with a docking score of −9.59869957, showed outstanding results in all the stages of the study and may be shown as the most auspicious phytochemical resulting from the docking studies of the new antidiabetic drug. Additionally, Pharmacokinetic and PASS studies revealed their drug-likeness, expected safety upon consumption, and likely pharmacological effects.</abstract><doi>10.3390/compounds1030010</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-5993-3281</orcidid><orcidid>https://orcid.org/0000-0001-5841-3500</orcidid><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 2673-6918
ispartof Compounds, 2021-12, Vol.1 (3), p.116-124
issn 2673-6918
2673-6918
language eng
recordid cdi_crossref_primary_10_3390_compounds1030010
source DOAJ Directory of Open Access Journals; MDPI - Multidisciplinary Digital Publishing Institute
title GC-MS Analysis and In Silico Approaches of Indigofera heterantha Root Oil Chemical Constituents
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-21T08%3A27%3A57IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=GC-MS%20Analysis%20and%20In%20Silico%20Approaches%20of%20Indigofera%20heterantha%20Root%20Oil%20Chemical%20Constituents&rft.jtitle=Compounds&rft.au=Zeb,%20Muhammad%20Aurang&rft.date=2021-12-01&rft.volume=1&rft.issue=3&rft.spage=116&rft.epage=124&rft.pages=116-124&rft.issn=2673-6918&rft.eissn=2673-6918&rft_id=info:doi/10.3390/compounds1030010&rft_dat=%3Ccrossref%3E10_3390_compounds1030010%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true