2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach
Nimbamritadi Panchatiktam Kashayam (NPK) is an ayurvedic formulation composed of ingredients with potent anti-viral activities. We studied the interaction energy of 144 phytoconstituents present in NPK against spike receptor-binding domain (RBD) complexed with ACE2 protein (PDB ID: 6LZG) and RNA-dep...
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| Veröffentlicht in: | Molecular diversity 2023-10, Vol.27 (5), p.2353-2363 |
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| container_title | Molecular diversity |
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| creator | Murali, Maneesha Nair, Bhagyalakshmi Vishnu, V. R. Aneesh, T. P. Nath, Lekshmi R. |
| description | Nimbamritadi Panchatiktam Kashayam (NPK) is an ayurvedic formulation composed of ingredients with potent anti-viral activities. We studied the interaction energy of 144 phytoconstituents present in NPK against spike receptor-binding domain (RBD) complexed with ACE2 protein (PDB ID: 6LZG) and RNA-dependent RNA polymerase protein (PDB ID: 7BTF) using Biovia Drug Discovery studio. The result indicated that 2,4-hydroxycinnamic acid exerts more significant binding affinities (28.43 kcal/mol) than Umifenovir (21.24 kcal/mol) against spike ACE2. Apigenin exhibited the highest binding affinities (54.63 kcal/mol) compared with Remdesivir (24.52 kcal/mol) against RdRp. An in vitro analysis showed a reduction in the number of lentiviral particles on transfected HEK293T-hACE2 cells as assessed by pseudovirus inhibition assay. At the same time, the tested compounds showed non-toxic up to 100 µg/ml in normal cells by MTT assay. The study highlights the plausible clinical utility of this traditional medicine against SARS CoV2.
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| doi_str_mv | 10.1007/s11030-022-10552-z |
| format | Article |
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Graphical abstract</description><identifier>ISSN: 1381-1991</identifier><identifier>ISSN: 1573-501X</identifier><identifier>EISSN: 1573-501X</identifier><identifier>DOI: 10.1007/s11030-022-10552-z</identifier><identifier>PMID: 36357813</identifier><language>eng</language><publisher>Cham: Springer International Publishing</publisher><subject>Amino acids ; Angiotensin-Converting Enzyme 2 ; Apigenin - pharmacology ; Biochemistry ; Biomedical and Life Sciences ; Coronaviruses ; COVID-19 ; Cytotoxicity ; Drug Discovery ; Drugs ; Genomes ; Health sciences ; HEK293 Cells ; Humans ; Hydrogen bonds ; Life Sciences ; Ligands ; Organic Chemistry ; Pharmacy ; Polymer Sciences ; Protein Binding ; Proteins ; RNA polymerase ; Severe acute respiratory syndrome ; Short Communication</subject><ispartof>Molecular diversity, 2023-10, Vol.27 (5), p.2353-2363</ispartof><rights>The Author(s), under exclusive licence to Springer Nature Switzerland AG 2022</rights><rights>2022. The Author(s), under exclusive licence to Springer Nature Switzerland AG.</rights><rights>The Author(s), under exclusive licence to Springer Nature Switzerland AG 2022.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c425t-8622ca4c315dda646a6bd13d088bb7236d3f5fa815c9697746ad2d8196fbe6a13</cites><orcidid>0000-0002-7726-7219</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11030-022-10552-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11030-022-10552-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,776,780,881,27901,27902,41464,42533,51294</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/36357813$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Murali, Maneesha</creatorcontrib><creatorcontrib>Nair, Bhagyalakshmi</creatorcontrib><creatorcontrib>Vishnu, V. R.</creatorcontrib><creatorcontrib>Aneesh, T. P.</creatorcontrib><creatorcontrib>Nath, Lekshmi R.</creatorcontrib><title>2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach</title><title>Molecular diversity</title><addtitle>Mol Divers</addtitle><addtitle>Mol Divers</addtitle><description>Nimbamritadi Panchatiktam Kashayam (NPK) is an ayurvedic formulation composed of ingredients with potent anti-viral activities. We studied the interaction energy of 144 phytoconstituents present in NPK against spike receptor-binding domain (RBD) complexed with ACE2 protein (PDB ID: 6LZG) and RNA-dependent RNA polymerase protein (PDB ID: 7BTF) using Biovia Drug Discovery studio. The result indicated that 2,4-hydroxycinnamic acid exerts more significant binding affinities (28.43 kcal/mol) than Umifenovir (21.24 kcal/mol) against spike ACE2. Apigenin exhibited the highest binding affinities (54.63 kcal/mol) compared with Remdesivir (24.52 kcal/mol) against RdRp. An in vitro analysis showed a reduction in the number of lentiviral particles on transfected HEK293T-hACE2 cells as assessed by pseudovirus inhibition assay. At the same time, the tested compounds showed non-toxic up to 100 µg/ml in normal cells by MTT assay. The study highlights the plausible clinical utility of this traditional medicine against SARS CoV2.
Graphical abstract</description><subject>Amino acids</subject><subject>Angiotensin-Converting Enzyme 2</subject><subject>Apigenin - pharmacology</subject><subject>Biochemistry</subject><subject>Biomedical and Life Sciences</subject><subject>Coronaviruses</subject><subject>COVID-19</subject><subject>Cytotoxicity</subject><subject>Drug Discovery</subject><subject>Drugs</subject><subject>Genomes</subject><subject>Health sciences</subject><subject>HEK293 Cells</subject><subject>Humans</subject><subject>Hydrogen bonds</subject><subject>Life Sciences</subject><subject>Ligands</subject><subject>Organic Chemistry</subject><subject>Pharmacy</subject><subject>Polymer Sciences</subject><subject>Protein Binding</subject><subject>Proteins</subject><subject>RNA polymerase</subject><subject>Severe acute respiratory syndrome</subject><subject>Short Communication</subject><issn>1381-1991</issn><issn>1573-501X</issn><issn>1573-501X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>BENPR</sourceid><recordid>eNp9ks9u1DAQxiMEoqXwAhxQJC4cCPhP4jgcKlXbAhUVRRUgbtbEdjbTJnawsxXbZ-Ih8XZLKRw4eezvN9_MyJNlTyl5RQmpX0dKCScFYaygpKpYcXUv26VVzYuK0G_3U8wlLWjT0J3sUYznhKQ0yh9mO1zwqpaU72Y_2cuyOMR-bYL_sdboHIyoc9Bocoh5nPDC5geLI5aj67HF2YccXNImXFqHbgOdmbPpjpweP-LYwhhwBoP5J3C6hxkvZhjzDxB7WKcAloAuzvni9OvxYWryTbLdpEYcUPvrGul2iXNIl2kKHnT_OHvQwRDtk5tzL_vy9ujz4n1xcvrueHFwUuiSVXMhBWMaSs1pZQyIUoBoDeWGSNm2NePC8K7qQNJKN6Kp6wQYZiRtRNdaAZTvZftb32nVjtZo6-YAg5oCjhDWygOqvxWHvVr6S9WIUjZNkwxe3BgE_31l46xGjNoOAzjrV1GxmldSyFryhD7_Bz33q-DSeIolpJSSsA3FtpQOPsZgu9tmKFGbZVDbZVBpGdT1MqirlPTs7hi3Kb9_PwF8C8QkuaUNf2r_x_YXJkPBxg</recordid><startdate>20231001</startdate><enddate>20231001</enddate><creator>Murali, Maneesha</creator><creator>Nair, Bhagyalakshmi</creator><creator>Vishnu, V. 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P.</creator><creator>Nath, Lekshmi R.</creator><general>Springer International Publishing</general><general>Springer Nature B.V</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>88I</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>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>PHGZM</scope><scope>PHGZT</scope><scope>PJZUB</scope><scope>PKEHL</scope><scope>PPXIY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0002-7726-7219</orcidid></search><sort><creationdate>20231001</creationdate><title>2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach</title><author>Murali, Maneesha ; Nair, Bhagyalakshmi ; Vishnu, V. 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P. ; Nath, Lekshmi R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c425t-8622ca4c315dda646a6bd13d088bb7236d3f5fa815c9697746ad2d8196fbe6a13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Amino acids</topic><topic>Angiotensin-Converting Enzyme 2</topic><topic>Apigenin - pharmacology</topic><topic>Biochemistry</topic><topic>Biomedical and Life Sciences</topic><topic>Coronaviruses</topic><topic>COVID-19</topic><topic>Cytotoxicity</topic><topic>Drug Discovery</topic><topic>Drugs</topic><topic>Genomes</topic><topic>Health sciences</topic><topic>HEK293 Cells</topic><topic>Humans</topic><topic>Hydrogen bonds</topic><topic>Life Sciences</topic><topic>Ligands</topic><topic>Organic Chemistry</topic><topic>Pharmacy</topic><topic>Polymer Sciences</topic><topic>Protein Binding</topic><topic>Proteins</topic><topic>RNA polymerase</topic><topic>Severe acute respiratory syndrome</topic><topic>Short Communication</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Murali, Maneesha</creatorcontrib><creatorcontrib>Nair, Bhagyalakshmi</creatorcontrib><creatorcontrib>Vishnu, V. 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R.</au><au>Aneesh, T. P.</au><au>Nath, Lekshmi R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach</atitle><jtitle>Molecular diversity</jtitle><stitle>Mol Divers</stitle><addtitle>Mol Divers</addtitle><date>2023-10-01</date><risdate>2023</risdate><volume>27</volume><issue>5</issue><spage>2353</spage><epage>2363</epage><pages>2353-2363</pages><issn>1381-1991</issn><issn>1573-501X</issn><eissn>1573-501X</eissn><abstract>Nimbamritadi Panchatiktam Kashayam (NPK) is an ayurvedic formulation composed of ingredients with potent anti-viral activities. We studied the interaction energy of 144 phytoconstituents present in NPK against spike receptor-binding domain (RBD) complexed with ACE2 protein (PDB ID: 6LZG) and RNA-dependent RNA polymerase protein (PDB ID: 7BTF) using Biovia Drug Discovery studio. The result indicated that 2,4-hydroxycinnamic acid exerts more significant binding affinities (28.43 kcal/mol) than Umifenovir (21.24 kcal/mol) against spike ACE2. Apigenin exhibited the highest binding affinities (54.63 kcal/mol) compared with Remdesivir (24.52 kcal/mol) against RdRp. An in vitro analysis showed a reduction in the number of lentiviral particles on transfected HEK293T-hACE2 cells as assessed by pseudovirus inhibition assay. At the same time, the tested compounds showed non-toxic up to 100 µg/ml in normal cells by MTT assay. The study highlights the plausible clinical utility of this traditional medicine against SARS CoV2.
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| subjects | Amino acids Angiotensin-Converting Enzyme 2 Apigenin - pharmacology Biochemistry Biomedical and Life Sciences Coronaviruses COVID-19 Cytotoxicity Drug Discovery Drugs Genomes Health sciences HEK293 Cells Humans Hydrogen bonds Life Sciences Ligands Organic Chemistry Pharmacy Polymer Sciences Protein Binding Proteins RNA polymerase Severe acute respiratory syndrome Short Communication |
| title | 2,4-Dihydroxycinnamic acid as spike ACE2 inhibitor and apigenin as RdRp inhibitor in Nimbamritadi Panchatiktam Kashayam against COVID-19: an in silico and in vitro approach |
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