Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology
Carnosol is a natural diterpene present in <i>Rosmarinus officinalis</i> L. (rosemary) with anti-tumor and anti-inflammatory properties. Despite its importance, the pharmacological mechanisms underlying the interactions between carnosol and human targets are still unclear. The goal was t...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-04-01
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| Series: | Scientia Pharmaceutica |
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| Online Access: | https://www.mdpi.com/2218-0532/91/2/19 |
| _version_ | 1797592728389812224 |
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| author | María Taboada-Alquerque Danilo Pajaro-Valenzuela Karina Caballero-Gallardo Alejandro Cifuentes Elena Ibáñez Maicol Ahumedo-Monterrosa Elena E. Stashenko Jesus Olivero-Verbel |
| author_facet | María Taboada-Alquerque Danilo Pajaro-Valenzuela Karina Caballero-Gallardo Alejandro Cifuentes Elena Ibáñez Maicol Ahumedo-Monterrosa Elena E. Stashenko Jesus Olivero-Verbel |
| author_sort | María Taboada-Alquerque |
| collection | DOAJ |
| description | Carnosol is a natural diterpene present in <i>Rosmarinus officinalis</i> L. (rosemary) with anti-tumor and anti-inflammatory properties. Despite its importance, the pharmacological mechanisms underlying the interactions between carnosol and human targets are still unclear. The goal was to identify plausible human target for carnosol and the network pharmacology. Rosemary was analyzed using HPLC-QTOF-MS/MS. Potential carnosol targets were identified using docking and a public database (CTD). Carnosol was screened against 708 human proteins using AutoDock Vina, and affinity values were used as prioritization criteria. The targets set was uploaded to WebGestalt to obtain Gene Ontology (GO) and KEGG pathway enrichment analysis. HPLC-QTOF-MS/MS analyses allowed the tentative annotation of nine chemicals, with carnosol being the most ionized. There were 53 plausible targets for carnosol, with 20 identified using virtual screening, including Hsp90α (−10.9 kcal/mol), AKR1C3 (−10.4 kcal/mol), and Hsp90β (−10.4 kcal/mol), and 33 identified from CTD. The potential targets for carnosol identified with PPI and molecular docking were HSP90AA1, MAPK1, MAPK3, CAT, JUN, AHR, and CASP3. GO terms and KEGG pathways analysis found that carnosol is closely related to infection (Chagas, influenza A, toxoplasmosis, and pertussis) and inflammation (IL-17 and TNF signaling pathway and Th-17 cell differentiation). These results demonstrated that carnosol may induce an immuno-inflammatory response. |
| first_indexed | 2024-03-11T01:58:14Z |
| format | Article |
| id | doaj.art-a7922d2072fd4302a72085de801c4734 |
| institution | Directory Open Access Journal |
| issn | 0036-8709 2218-0532 |
| language | English |
| last_indexed | 2024-03-11T01:58:14Z |
| publishDate | 2023-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Scientia Pharmaceutica |
| spelling | doaj.art-a7922d2072fd4302a72085de801c47342023-11-18T12:29:41ZengMDPI AGScientia Pharmaceutica0036-87092218-05322023-04-019121910.3390/scipharm91020019Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network PharmacologyMaría Taboada-Alquerque0Danilo Pajaro-Valenzuela1Karina Caballero-Gallardo2Alejandro Cifuentes3Elena Ibáñez4Maicol Ahumedo-Monterrosa5Elena E. Stashenko6Jesus Olivero-Verbel7Environmental and Computational Chemistry Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130015, ColombiaEnvironmental and Computational Chemistry Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130015, ColombiaEnvironmental and Computational Chemistry Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130015, ColombiaLaboratory of Foodomics, Institute of Food Science Research, CIAL, CSIC, Nicolás Cabrera 9, 28049 Madrid, SpainLaboratory of Foodomics, Institute of Food Science Research, CIAL, CSIC, Nicolás Cabrera 9, 28049 Madrid, SpainNatural Products Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130015, ColombiaCenter for Chromatography and Mass Spectrometry, CROM-MASS, CIBIMOL-CENIVAM, Industrial University of Santander, Carrera 27, Calle 9, Building 45, Bucaramanga 680002, ColombiaEnvironmental and Computational Chemistry Group, School of Pharmaceutical Sciences, Zaragocilla Campus, University of Cartagena, Cartagena 130015, ColombiaCarnosol is a natural diterpene present in <i>Rosmarinus officinalis</i> L. (rosemary) with anti-tumor and anti-inflammatory properties. Despite its importance, the pharmacological mechanisms underlying the interactions between carnosol and human targets are still unclear. The goal was to identify plausible human target for carnosol and the network pharmacology. Rosemary was analyzed using HPLC-QTOF-MS/MS. Potential carnosol targets were identified using docking and a public database (CTD). Carnosol was screened against 708 human proteins using AutoDock Vina, and affinity values were used as prioritization criteria. The targets set was uploaded to WebGestalt to obtain Gene Ontology (GO) and KEGG pathway enrichment analysis. HPLC-QTOF-MS/MS analyses allowed the tentative annotation of nine chemicals, with carnosol being the most ionized. There were 53 plausible targets for carnosol, with 20 identified using virtual screening, including Hsp90α (−10.9 kcal/mol), AKR1C3 (−10.4 kcal/mol), and Hsp90β (−10.4 kcal/mol), and 33 identified from CTD. The potential targets for carnosol identified with PPI and molecular docking were HSP90AA1, MAPK1, MAPK3, CAT, JUN, AHR, and CASP3. GO terms and KEGG pathways analysis found that carnosol is closely related to infection (Chagas, influenza A, toxoplasmosis, and pertussis) and inflammation (IL-17 and TNF signaling pathway and Th-17 cell differentiation). These results demonstrated that carnosol may induce an immuno-inflammatory response.https://www.mdpi.com/2218-0532/91/2/19<i>Rosmarinus officinalis</i>carnosoldockingnetwork pharmacologyinflammation |
| spellingShingle | María Taboada-Alquerque Danilo Pajaro-Valenzuela Karina Caballero-Gallardo Alejandro Cifuentes Elena Ibáñez Maicol Ahumedo-Monterrosa Elena E. Stashenko Jesus Olivero-Verbel Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology Scientia Pharmaceutica <i>Rosmarinus officinalis</i> carnosol docking network pharmacology inflammation |
| title | Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology |
| title_full | Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology |
| title_fullStr | Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology |
| title_full_unstemmed | Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology |
| title_short | Mapping Protein Targets of Carnosol, a Molecule Identified in <i>Rosmarinus officinalis</i>: In Silico Docking Studies and Network Pharmacology |
| title_sort | mapping protein targets of carnosol a molecule identified in i rosmarinus officinalis i in silico docking studies and network pharmacology |
| topic | <i>Rosmarinus officinalis</i> carnosol docking network pharmacology inflammation |
| url | https://www.mdpi.com/2218-0532/91/2/19 |
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