Anti-HIV-1 integrase potency of methylgallate from Alchornea cordifolia using in vitro and in silico approaches
According to the 2018 report of the United Nations Programme on HIV/AIDS (UNAIDS), acquired immune deficiency syndrome (AIDS), a disease caused by the human immunodeficiency virus (HIV), remains a significant public health problem. The non-existence of a cure or effective vaccine for the disease and...
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| Veröffentlicht in: | Scientific reports 2019-03, Vol.9 (1), p.4718, Article 4718 |
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| creator | Siwe-Noundou, Xavier Musyoka, Thommas M. Moses, Vuyani Ndinteh, Derek T. Mnkandhla, Dumisani Hoppe, Heinrich Tastan Bishop, Özlem Krause, Rui W. M. |
| description | According to the 2018 report of the United Nations Programme on HIV/AIDS (UNAIDS), acquired immune deficiency syndrome (AIDS), a disease caused by the human immunodeficiency virus (HIV), remains a significant public health problem. The non-existence of a cure or effective vaccine for the disease and the associated emergence of resistant viral strains imply an urgent need for the discovery of novel anti-HIV drug candidates. The current study aimed to identify potential anti-retroviral compounds from
Alchornea cordifolia
. Bioactive compounds were identified using several chromatographic and spectroscopic techniques and subsequently evaluated for cytotoxicity and anti-HIV properties. Molecular modelling studies against HIV-1 integrase (HIV-1 IN) were performed to decipher the mode of action of methylgallate, the most potent compound (IC
50
= 3.7 nM) and its analogues from ZINC database. Cytotoxicity assays showed that neither the isolated compounds nor the crude methanolic extract displayed cytotoxicity effects on the HeLa cell line. A strong correlation between the
in vitro
and
in silico
results was observed and important HIV-1 IN residues interacting with the different compounds were identified. These current results indicate that methylgallate is the main anti-HIV-1 compound in
A. cordifolia
stem bark, and could be a potential platform for the development of new HIV-1 IN inhibitors. |
| doi_str_mv | 10.1038/s41598-019-41403-x |
| format | Article |
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Alchornea cordifolia
. Bioactive compounds were identified using several chromatographic and spectroscopic techniques and subsequently evaluated for cytotoxicity and anti-HIV properties. Molecular modelling studies against HIV-1 integrase (HIV-1 IN) were performed to decipher the mode of action of methylgallate, the most potent compound (IC
50
= 3.7 nM) and its analogues from ZINC database. Cytotoxicity assays showed that neither the isolated compounds nor the crude methanolic extract displayed cytotoxicity effects on the HeLa cell line. A strong correlation between the
in vitro
and
in silico
results was observed and important HIV-1 IN residues interacting with the different compounds were identified. These current results indicate that methylgallate is the main anti-HIV-1 compound in
A. cordifolia
stem bark, and could be a potential platform for the development of new HIV-1 IN inhibitors.</description><identifier>ISSN: 2045-2322</identifier><identifier>EISSN: 2045-2322</identifier><identifier>DOI: 10.1038/s41598-019-41403-x</identifier><identifier>PMID: 30886338</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>14/34 ; 140/131 ; 631/154/309/606 ; 631/154/555 ; Acquired immune deficiency syndrome ; Acquired Immunodeficiency Syndrome - drug therapy ; Acquired Immunodeficiency Syndrome - virology ; AIDS ; Alchornea ; Antiviral agents ; Bark ; Bioactive compounds ; Cytotoxicity ; Drug development ; Drug Evaluation, Preclinical ; Euphorbiaceae - chemistry ; Gallic Acid - analogs & derivatives ; Gallic Acid - chemistry ; Gallic Acid - isolation & purification ; Gallic Acid - pharmacology ; Gallic Acid - therapeutic use ; HeLa Cells ; HIV ; HIV Integrase - metabolism ; HIV Integrase - ultrastructure ; HIV Integrase Inhibitors - chemistry ; HIV Integrase Inhibitors - isolation & purification ; HIV Integrase Inhibitors - pharmacology ; HIV Integrase Inhibitors - therapeutic use ; HIV-1 - drug effects ; HIV-1 - enzymology ; Human immunodeficiency virus ; Humanities and Social Sciences ; Humans ; Inhibitory Concentration 50 ; Integrase ; Mode of action ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular modelling ; multidisciplinary ; Plant Bark - chemistry ; Plant Stems - chemistry ; Protein Domains ; Public health ; Recombinant Proteins ; Science ; Science (multidisciplinary) ; Toxicity Tests</subject><ispartof>Scientific reports, 2019-03, Vol.9 (1), p.4718, Article 4718</ispartof><rights>The Author(s) 2019</rights><rights>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><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c511t-b390242931e6e4938db0e0e1ee5ef32768532aa2d456bda1f14dcc8e54eeb39c3</citedby><cites>FETCH-LOGICAL-c511t-b390242931e6e4938db0e0e1ee5ef32768532aa2d456bda1f14dcc8e54eeb39c3</cites><orcidid>0000-0001-6861-7849 ; 0000-0002-8667-8351</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/PMC6423119/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6423119/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27901,27902,41096,42165,51551,53766,53768</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30886338$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Siwe-Noundou, Xavier</creatorcontrib><creatorcontrib>Musyoka, Thommas M.</creatorcontrib><creatorcontrib>Moses, Vuyani</creatorcontrib><creatorcontrib>Ndinteh, Derek T.</creatorcontrib><creatorcontrib>Mnkandhla, Dumisani</creatorcontrib><creatorcontrib>Hoppe, Heinrich</creatorcontrib><creatorcontrib>Tastan Bishop, Özlem</creatorcontrib><creatorcontrib>Krause, Rui W. M.</creatorcontrib><title>Anti-HIV-1 integrase potency of methylgallate from Alchornea cordifolia using in vitro and in silico approaches</title><title>Scientific reports</title><addtitle>Sci Rep</addtitle><addtitle>Sci Rep</addtitle><description>According to the 2018 report of the United Nations Programme on HIV/AIDS (UNAIDS), acquired immune deficiency syndrome (AIDS), a disease caused by the human immunodeficiency virus (HIV), remains a significant public health problem. The non-existence of a cure or effective vaccine for the disease and the associated emergence of resistant viral strains imply an urgent need for the discovery of novel anti-HIV drug candidates. The current study aimed to identify potential anti-retroviral compounds from
Alchornea cordifolia
. Bioactive compounds were identified using several chromatographic and spectroscopic techniques and subsequently evaluated for cytotoxicity and anti-HIV properties. Molecular modelling studies against HIV-1 integrase (HIV-1 IN) were performed to decipher the mode of action of methylgallate, the most potent compound (IC
50
= 3.7 nM) and its analogues from ZINC database. Cytotoxicity assays showed that neither the isolated compounds nor the crude methanolic extract displayed cytotoxicity effects on the HeLa cell line. A strong correlation between the
in vitro
and
in silico
results was observed and important HIV-1 IN residues interacting with the different compounds were identified. These current results indicate that methylgallate is the main anti-HIV-1 compound in
A. cordifolia
stem bark, and could be a potential platform for the development of new HIV-1 IN inhibitors.</description><subject>14/34</subject><subject>140/131</subject><subject>631/154/309/606</subject><subject>631/154/555</subject><subject>Acquired immune deficiency syndrome</subject><subject>Acquired Immunodeficiency Syndrome - drug therapy</subject><subject>Acquired Immunodeficiency Syndrome - virology</subject><subject>AIDS</subject><subject>Alchornea</subject><subject>Antiviral agents</subject><subject>Bark</subject><subject>Bioactive compounds</subject><subject>Cytotoxicity</subject><subject>Drug development</subject><subject>Drug Evaluation, Preclinical</subject><subject>Euphorbiaceae - chemistry</subject><subject>Gallic Acid - analogs & derivatives</subject><subject>Gallic Acid - chemistry</subject><subject>Gallic Acid - isolation & purification</subject><subject>Gallic Acid - pharmacology</subject><subject>Gallic Acid - therapeutic use</subject><subject>HeLa Cells</subject><subject>HIV</subject><subject>HIV Integrase - metabolism</subject><subject>HIV Integrase - ultrastructure</subject><subject>HIV Integrase Inhibitors - chemistry</subject><subject>HIV Integrase Inhibitors - isolation & purification</subject><subject>HIV Integrase Inhibitors - pharmacology</subject><subject>HIV Integrase Inhibitors - therapeutic use</subject><subject>HIV-1 - drug effects</subject><subject>HIV-1 - enzymology</subject><subject>Human immunodeficiency virus</subject><subject>Humanities and Social Sciences</subject><subject>Humans</subject><subject>Inhibitory Concentration 50</subject><subject>Integrase</subject><subject>Mode of action</subject><subject>Molecular Docking Simulation</subject><subject>Molecular Dynamics Simulation</subject><subject>Molecular modelling</subject><subject>multidisciplinary</subject><subject>Plant Bark - chemistry</subject><subject>Plant Stems - chemistry</subject><subject>Protein Domains</subject><subject>Public health</subject><subject>Recombinant Proteins</subject><subject>Science</subject><subject>Science (multidisciplinary)</subject><subject>Toxicity Tests</subject><issn>2045-2322</issn><issn>2045-2322</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><sourceid>EIF</sourceid><sourceid>BENPR</sourceid><recordid>eNp9UclKBDEQDaKoqD_gQQKeo9m67VyEQdxA8KJeQyZd3RPpSdokI87fm3FcL9alqnhLFTyEDhk9YVQ0p0mySjWEMkUkk1SQtw20y6msCBecb_6ad9BBSs-0VMWVZGob7QjaNLUQzS4KE58dubl9Igw7n6GPJgEeQwZvlzh0eA55thx6MwwmA-5imOPJYGchejDYhti6LgzO4EVyvi8W-NXlGLDx7WpJbnC2bOMYg7EzSPtoqzNDgoPPvocery4fLm7I3f317cXkjtiKsUymQlEuuRIMapBKNO2UAgUGUEEn-FndVIIbw1tZ1dPWsI7J1toGKglQtFbsofO177iYzqG14HM0gx6jm5u41ME4_Rfxbqb78KpryQVjqhgcfxrE8LKAlPVzWERffta8wLVUitLC4muWjSGlCN33BUb1Kie9zkmXnPRHTvqtiI5-__Yt-UqlEMSakArke4g_t_-xfQe4kKC5</recordid><startdate>20190318</startdate><enddate>20190318</enddate><creator>Siwe-Noundou, Xavier</creator><creator>Musyoka, Thommas M.</creator><creator>Moses, Vuyani</creator><creator>Ndinteh, Derek T.</creator><creator>Mnkandhla, Dumisani</creator><creator>Hoppe, Heinrich</creator><creator>Tastan Bishop, Özlem</creator><creator>Krause, Rui W. 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M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Anti-HIV-1 integrase potency of methylgallate from Alchornea cordifolia using in vitro and in silico approaches</atitle><jtitle>Scientific reports</jtitle><stitle>Sci Rep</stitle><addtitle>Sci Rep</addtitle><date>2019-03-18</date><risdate>2019</risdate><volume>9</volume><issue>1</issue><spage>4718</spage><pages>4718-</pages><artnum>4718</artnum><issn>2045-2322</issn><eissn>2045-2322</eissn><abstract>According to the 2018 report of the United Nations Programme on HIV/AIDS (UNAIDS), acquired immune deficiency syndrome (AIDS), a disease caused by the human immunodeficiency virus (HIV), remains a significant public health problem. The non-existence of a cure or effective vaccine for the disease and the associated emergence of resistant viral strains imply an urgent need for the discovery of novel anti-HIV drug candidates. The current study aimed to identify potential anti-retroviral compounds from
Alchornea cordifolia
. Bioactive compounds were identified using several chromatographic and spectroscopic techniques and subsequently evaluated for cytotoxicity and anti-HIV properties. Molecular modelling studies against HIV-1 integrase (HIV-1 IN) were performed to decipher the mode of action of methylgallate, the most potent compound (IC
50
= 3.7 nM) and its analogues from ZINC database. Cytotoxicity assays showed that neither the isolated compounds nor the crude methanolic extract displayed cytotoxicity effects on the HeLa cell line. A strong correlation between the
in vitro
and
in silico
results was observed and important HIV-1 IN residues interacting with the different compounds were identified. These current results indicate that methylgallate is the main anti-HIV-1 compound in
A. cordifolia
stem bark, and could be a potential platform for the development of new HIV-1 IN inhibitors.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>30886338</pmid><doi>10.1038/s41598-019-41403-x</doi><orcidid>https://orcid.org/0000-0001-6861-7849</orcidid><orcidid>https://orcid.org/0000-0002-8667-8351</orcidid><oa>free_for_read</oa></addata></record> |
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| source | MEDLINE; Nature Free; DOAJ Directory of Open Access Journals; EZB-FREE-00999 freely available EZB journals; PubMed Central; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry; Springer Nature OA Free Journals |
| subjects | 14/34 140/131 631/154/309/606 631/154/555 Acquired immune deficiency syndrome Acquired Immunodeficiency Syndrome - drug therapy Acquired Immunodeficiency Syndrome - virology AIDS Alchornea Antiviral agents Bark Bioactive compounds Cytotoxicity Drug development Drug Evaluation, Preclinical Euphorbiaceae - chemistry Gallic Acid - analogs & derivatives Gallic Acid - chemistry Gallic Acid - isolation & purification Gallic Acid - pharmacology Gallic Acid - therapeutic use HeLa Cells HIV HIV Integrase - metabolism HIV Integrase - ultrastructure HIV Integrase Inhibitors - chemistry HIV Integrase Inhibitors - isolation & purification HIV Integrase Inhibitors - pharmacology HIV Integrase Inhibitors - therapeutic use HIV-1 - drug effects HIV-1 - enzymology Human immunodeficiency virus Humanities and Social Sciences Humans Inhibitory Concentration 50 Integrase Mode of action Molecular Docking Simulation Molecular Dynamics Simulation Molecular modelling multidisciplinary Plant Bark - chemistry Plant Stems - chemistry Protein Domains Public health Recombinant Proteins Science Science (multidisciplinary) Toxicity Tests |
| title | Anti-HIV-1 integrase potency of methylgallate from Alchornea cordifolia using in vitro and in silico approaches |
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