GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition
Targeting the NF-κB signaling pathway is an interesting approach for anti-inflammatory therapy. Inhibition of the PKC-β pathway has shown to reducing NF-κB activity. In silico studies using molecular docking techniques used to determine the potentialof Stichopus hermanii as an anti-inflammatory agen...
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| Language: | English |
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Elsevier
2025-03-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625000694 |
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| author | Kurnia Fatwati Asmawati Amin Lenni Indriani Rusdina Bte Ladju Fuad Husain Akbar Nurlindah Hamrun |
| author_facet | Kurnia Fatwati Asmawati Amin Lenni Indriani Rusdina Bte Ladju Fuad Husain Akbar Nurlindah Hamrun |
| author_sort | Kurnia Fatwati |
| collection | DOAJ |
| description | Targeting the NF-κB signaling pathway is an interesting approach for anti-inflammatory therapy. Inhibition of the PKC-β pathway has shown to reducing NF-κB activity. In silico studies using molecular docking techniques used to determine the potentialof Stichopus hermanii as an anti-inflammatory agent are based on PKC-β interactions.The extract was identified via GC–MS to determine the active compound of Stichopus hermanii. The interactions of the active compounds between Stichopus hermanii and the PKC-β receptor were analyzed via PyRx ver.0.8 then visualized via the Biovia v21.1.0.20298 software application. The pharmacokinetic properties were predicted via pkCSM (http://biosig.unimelb.edu.au/pkcsm/). Drug likeness property testing is performed by Lipinski's rule of five http://www.scfbio-iitd.res.in/software/drugdesign/lipinski.jsp. GC–MS analysis revealed the compounds in Stichopus hermanii extract have benefits as anti-inflammatory agents. Analysis of the pharmacokinetic, toxicity and drug-likeness properties revealed that the Stichopus hermanii content has appropriate activity and is nontoxic compared with Ruboxistaurin. Stichopus hermanii have the potential to be candidates for anti- inflammatory drug development through PKC-β inhibition. These compounds with preeminent potential are 1H-Pyrazole, 1,5-dimethyl-; 9-Octadecenoic acid, (E)-; Hexadecanoic acid, methyl ester; 6-Octadecenoic acid and α-Tocopheryl acetate. Through ADMET prediction tests, these compounds exhibited better pharmacokinetics activity and non- toxic. |
| format | Article |
| id | doaj-art-94f379ddf4ba4bb99ae87c4961ed20a6 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-94f379ddf4ba4bb99ae87c4961ed20a62025-02-08T05:00:21ZengElsevierResults in Chemistry2211-71562025-03-0114102086GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibitionKurnia Fatwati0Asmawati Amin1Lenni Indriani2Rusdina Bte Ladju3Fuad Husain Akbar4Nurlindah Hamrun5Post Graduate program, Faculty of Dentistry, Hasanuddin University, Makassar, IndonesiaOral Biology Department, Faculty of Dentistry, Hasanuddin University, Makassar, Indonesia; Corresponding author at: Department of Oral Biology Hasanuddin University, Indonesia Perintis Kemerdekaan Street KM. 10, Makassar 90245, Indonesia.Dental Material Department, Faculty of Dentistry, Hasanuddin University, Makassar, IndonesiaFaculty of Medicine, Hasanuddin University, Makassar, IndonesiaDental Community Public Health Department, Faculty of Dentistry, Hasanuddin University, Makassar, IndonesiaOral Biology Department, Faculty of Dentistry, Hasanuddin University, Makassar, IndonesiaTargeting the NF-κB signaling pathway is an interesting approach for anti-inflammatory therapy. Inhibition of the PKC-β pathway has shown to reducing NF-κB activity. In silico studies using molecular docking techniques used to determine the potentialof Stichopus hermanii as an anti-inflammatory agent are based on PKC-β interactions.The extract was identified via GC–MS to determine the active compound of Stichopus hermanii. The interactions of the active compounds between Stichopus hermanii and the PKC-β receptor were analyzed via PyRx ver.0.8 then visualized via the Biovia v21.1.0.20298 software application. The pharmacokinetic properties were predicted via pkCSM (http://biosig.unimelb.edu.au/pkcsm/). Drug likeness property testing is performed by Lipinski's rule of five http://www.scfbio-iitd.res.in/software/drugdesign/lipinski.jsp. GC–MS analysis revealed the compounds in Stichopus hermanii extract have benefits as anti-inflammatory agents. Analysis of the pharmacokinetic, toxicity and drug-likeness properties revealed that the Stichopus hermanii content has appropriate activity and is nontoxic compared with Ruboxistaurin. Stichopus hermanii have the potential to be candidates for anti- inflammatory drug development through PKC-β inhibition. These compounds with preeminent potential are 1H-Pyrazole, 1,5-dimethyl-; 9-Octadecenoic acid, (E)-; Hexadecanoic acid, methyl ester; 6-Octadecenoic acid and α-Tocopheryl acetate. Through ADMET prediction tests, these compounds exhibited better pharmacokinetics activity and non- toxic.http://www.sciencedirect.com/science/article/pii/S2211715625000694Anti-inflammatory agentsDrug developmentMolecular docking simulationPKC-β inhibitionADME-Tox |
| spellingShingle | Kurnia Fatwati Asmawati Amin Lenni Indriani Rusdina Bte Ladju Fuad Husain Akbar Nurlindah Hamrun GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition Results in Chemistry Anti-inflammatory agents Drug development Molecular docking simulation PKC-β inhibition ADME-Tox |
| title | GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition |
| title_full | GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition |
| title_fullStr | GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition |
| title_full_unstemmed | GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition |
| title_short | GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition |
| title_sort | gc ms analysis and in silico approaches to stichopus hermanii as anti inflammatory through pkc β inhibition |
| topic | Anti-inflammatory agents Drug development Molecular docking simulation PKC-β inhibition ADME-Tox |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625000694 |
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