Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking
Abstract Heliotropium indicum is well-known for its diverse medicinal properties, traditionally utilized to treat ailments such as diabetes, obesity, bacterial infections, inflammation, and diarrhea. This study aims to explore the anti-inflammatory effects of the extract using in vitro methods and t...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-01-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-79559-w |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832585808059564032 |
|---|---|
| author | Mst. Sadia Afroz Shoily Md. Ekramul Islam Nur Mohammad Rasel Shahnaz Parvin Jaytirmoy Barmon Aqibul Hasan Aqib Debendra Nath Roy Mst. Shahnaj Parvin |
| author_facet | Mst. Sadia Afroz Shoily Md. Ekramul Islam Nur Mohammad Rasel Shahnaz Parvin Jaytirmoy Barmon Aqibul Hasan Aqib Debendra Nath Roy Mst. Shahnaj Parvin |
| author_sort | Mst. Sadia Afroz Shoily |
| collection | DOAJ |
| description | Abstract Heliotropium indicum is well-known for its diverse medicinal properties, traditionally utilized to treat ailments such as diabetes, obesity, bacterial infections, inflammation, and diarrhea. This study aims to explore the anti-inflammatory effects of the extract using in vitro methods and to assess its drug-likeness potential using docking, PASS and ADME. Fractionations of crude methanol extract (CME) were undertaken in n-hexane (NHF), chloroform (CHF), and ethyl acetate (EAF). GC–MS analysis was conducted using Agilent technologies. All fractions were evaluated for radical scavenging and anti-inflammatory properties in vitro. Molecular docking was performed with PyRx and Biovia Discovery Studio, followed by drug-likeness analysis using Swiss ADME. The ethyl acetate fraction (EAF) showed the highest DPPH scavenging activity (IC50: 4.3 μg/ml), followed by chloroform (CHF, IC50: 12.95 μg/ml) and n-hexane fractions (NHF, IC50: 17.6 μg/ml). Catechin had an IC50 of 3.5 μg/ml. EAF and CHF also exhibited the highest hydroxyl radical scavenging activity (51.69 μg/ml). EAF demonstrated significant anti-inflammatory activity, inhibiting heat-induced hemolysis (71.90%), hypotonicity-induced hemolysis (67.18%), and AAPH-induced hemolysis (72.52%) at 400 μg/ml. Six major phytoconstituents in EAF, identified by GC–MS, were docked with COX-2. ADME and drug-likeness evaluations using the Lipinski’s “rule of five" confirmed all compounds had acceptable pharmacokinetic properties to fulfill the pharmaceutical formulations requirement. The study depicts the first and novel report of GC–MS compounds on in silico analysis. Both EAF and CHF exhibit significant anti-inflammatory activity, indicating their potential as a source for developing new therapeutic agents for treating inflammation. |
| format | Article |
| id | doaj-art-d5b1254489b8479d9e1353ff2d1fd6e9 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-d5b1254489b8479d9e1353ff2d1fd6e92025-01-26T12:29:48ZengNature PortfolioScientific Reports2045-23222025-01-0115111610.1038/s41598-024-79559-wUnveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular dockingMst. Sadia Afroz Shoily0Md. Ekramul Islam1Nur Mohammad Rasel2Shahnaz Parvin3Jaytirmoy Barmon4Aqibul Hasan Aqib5Debendra Nath Roy6Mst. Shahnaj Parvin7Department of Pharmacy, Faculty of Science, University of RajshahiDepartment of Pharmacy, Faculty of Science, University of RajshahiDepartment of Pharmacy, Faculty of Science, University of RajshahiDepartment of Pharmacy, Faculty of Science, University of RajshahiDepartment of Pharmacy, Faculty of Science, University of RajshahiDepartment of Pharmacy, Faculty of Science, University of RajshahiDepartment of Pharmacy, Jashore University of Science and TechnologyDepartment of Pharmacy, Faculty of Science, University of RajshahiAbstract Heliotropium indicum is well-known for its diverse medicinal properties, traditionally utilized to treat ailments such as diabetes, obesity, bacterial infections, inflammation, and diarrhea. This study aims to explore the anti-inflammatory effects of the extract using in vitro methods and to assess its drug-likeness potential using docking, PASS and ADME. Fractionations of crude methanol extract (CME) were undertaken in n-hexane (NHF), chloroform (CHF), and ethyl acetate (EAF). GC–MS analysis was conducted using Agilent technologies. All fractions were evaluated for radical scavenging and anti-inflammatory properties in vitro. Molecular docking was performed with PyRx and Biovia Discovery Studio, followed by drug-likeness analysis using Swiss ADME. The ethyl acetate fraction (EAF) showed the highest DPPH scavenging activity (IC50: 4.3 μg/ml), followed by chloroform (CHF, IC50: 12.95 μg/ml) and n-hexane fractions (NHF, IC50: 17.6 μg/ml). Catechin had an IC50 of 3.5 μg/ml. EAF and CHF also exhibited the highest hydroxyl radical scavenging activity (51.69 μg/ml). EAF demonstrated significant anti-inflammatory activity, inhibiting heat-induced hemolysis (71.90%), hypotonicity-induced hemolysis (67.18%), and AAPH-induced hemolysis (72.52%) at 400 μg/ml. Six major phytoconstituents in EAF, identified by GC–MS, were docked with COX-2. ADME and drug-likeness evaluations using the Lipinski’s “rule of five" confirmed all compounds had acceptable pharmacokinetic properties to fulfill the pharmaceutical formulations requirement. The study depicts the first and novel report of GC–MS compounds on in silico analysis. Both EAF and CHF exhibit significant anti-inflammatory activity, indicating their potential as a source for developing new therapeutic agents for treating inflammation.https://doi.org/10.1038/s41598-024-79559-wMolecular dockingAnti-inflammatoryGC–MSADME |
| spellingShingle | Mst. Sadia Afroz Shoily Md. Ekramul Islam Nur Mohammad Rasel Shahnaz Parvin Jaytirmoy Barmon Aqibul Hasan Aqib Debendra Nath Roy Mst. Shahnaj Parvin Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking Scientific Reports Molecular docking Anti-inflammatory GC–MS ADME |
| title | Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking |
| title_full | Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking |
| title_fullStr | Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking |
| title_full_unstemmed | Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking |
| title_short | Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking |
| title_sort | unveiling the biological activities of heliotropium indicum l plant extracts anti inflammatory activities gc ms analysis and in silico molecular docking |
| topic | Molecular docking Anti-inflammatory GC–MS ADME |
| url | https://doi.org/10.1038/s41598-024-79559-w |
| work_keys_str_mv | AT mstsadiaafrozshoily unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT mdekramulislam unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT nurmohammadrasel unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT shahnazparvin unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT jaytirmoybarmon unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT aqibulhasanaqib unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT debendranathroy unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking AT mstshahnajparvin unveilingthebiologicalactivitiesofheliotropiumindicumlplantextractsantiinflammatoryactivitiesgcmsanalysisandinsilicomoleculardocking |