A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses
A new dimeric sesquiterpene named disesquicin (compound <b>1</b>) was isolated from <i>Inula racemosa</i> roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound <b>1</b>,...
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2020-12-01
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| author | Rama Tyagi Perwez Alam Md. Tabish Rehman Mohamed Fahad AlAjmi Afzal Hussain Saima Amin Mohd. Mujeeb Showkat R. Mir |
| author_facet | Rama Tyagi Perwez Alam Md. Tabish Rehman Mohamed Fahad AlAjmi Afzal Hussain Saima Amin Mohd. Mujeeb Showkat R. Mir |
| author_sort | Rama Tyagi |
| collection | DOAJ |
| description | A new dimeric sesquiterpene named disesquicin (compound <b>1</b>) was isolated from <i>Inula racemosa</i> roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound <b>1</b>, when tested on different human cancer cell lines, showed marked cytotoxic activity (IC<sub>50</sub> (µg/mL): 5.99 (MDA-MB), 9.10 (HeLa), and 12.47 (A549)). Docking study revealed that it binds at the catalytic domain of PLK-1 and interacts with catalytic site residues Leu59, Gly60, Lys61, Gly62, Cys67, Ala80, Lys82, Leu130, Arg136, Ser137, Leu139, Glu140, Lys178, Gly180, Asn181, Phe183, and Asp194. The binding of compound <b>1</b> to PLK-1 is spontaneous in nature as evident by a free energy of—8.930 kcal mol<sup>−1</sup>, corresponding to a binding affinity of 3.54 × 10<sup>6</sup> M<sup>−1</sup>. Results showed that compound <b>1</b> exhibited cytotoxic potential that was further confirmed by in vivo investigations. |
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| last_indexed | 2024-03-10T13:40:45Z |
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| spelling | doaj.art-87e97cc70360433ba79d12ab0a05efec2023-11-21T03:01:26ZengMDPI AGSeparations2297-87392020-12-0181210.3390/separations8010002A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico AnalysesRama Tyagi0Perwez Alam1Md. Tabish Rehman2Mohamed Fahad AlAjmi3Afzal Hussain4Saima Amin5Mohd. Mujeeb6Showkat R. Mir7Phyto-Pharmaceutical Research Lab., School of Pharmaceutical Education and Research, Jamia Hamdard, PO Hamdard Nagar, New Delhi 110062, IndiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Pharmaceutics, School of Pharmaceutical Education and Research, Jamia Hamdard, PO Hamdard Nagar, New Delhi 110062, IndiaDepartment of Pharmacognosy and Phytochemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi 110062, IndiaPhyto-Pharmaceutical Research Lab., School of Pharmaceutical Education and Research, Jamia Hamdard, PO Hamdard Nagar, New Delhi 110062, IndiaA new dimeric sesquiterpene named disesquicin (compound <b>1</b>) was isolated from <i>Inula racemosa</i> roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound <b>1</b>, when tested on different human cancer cell lines, showed marked cytotoxic activity (IC<sub>50</sub> (µg/mL): 5.99 (MDA-MB), 9.10 (HeLa), and 12.47 (A549)). Docking study revealed that it binds at the catalytic domain of PLK-1 and interacts with catalytic site residues Leu59, Gly60, Lys61, Gly62, Cys67, Ala80, Lys82, Leu130, Arg136, Ser137, Leu139, Glu140, Lys178, Gly180, Asn181, Phe183, and Asp194. The binding of compound <b>1</b> to PLK-1 is spontaneous in nature as evident by a free energy of—8.930 kcal mol<sup>−1</sup>, corresponding to a binding affinity of 3.54 × 10<sup>6</sup> M<sup>−1</sup>. Results showed that compound <b>1</b> exhibited cytotoxic potential that was further confirmed by in vivo investigations.https://www.mdpi.com/2297-8739/8/1/2<i>Inula racemosa</i>dimeric sesquiterpenedisesquicincytotoxicitymolecular dockingsimulation |
| spellingShingle | Rama Tyagi Perwez Alam Md. Tabish Rehman Mohamed Fahad AlAjmi Afzal Hussain Saima Amin Mohd. Mujeeb Showkat R. Mir A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses Separations <i>Inula racemosa</i> dimeric sesquiterpene disesquicin cytotoxicity molecular docking simulation |
| title | A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses |
| title_full | A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses |
| title_fullStr | A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses |
| title_full_unstemmed | A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses |
| title_short | A New Cytotoxic Dimeric Sesquiterpene Isolated from <i>Inula racemosa</i> Hook. f. (Root): In Vitro and In Silico Analyses |
| title_sort | new cytotoxic dimeric sesquiterpene isolated from i inula racemosa i hook f root in vitro and in silico analyses |
| topic | <i>Inula racemosa</i> dimeric sesquiterpene disesquicin cytotoxicity molecular docking simulation |
| url | https://www.mdpi.com/2297-8739/8/1/2 |
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