Denayu Pebrianti, J. Ekowati, Dhea Ananda Ainurrizma
{"title":"阿魏酸类似物在 TGF-β1 受体上抗肺纤维化的分子对接研究","authors":"Denayu Pebrianti, J. Ekowati, Dhea Ananda Ainurrizma","doi":"10.20473/bikfar.v10i1.45430","DOIUrl":null,"url":null,"abstract":"Pulmonary fibrosis is one of the conditions that occur in Post-COVID Syndrome patients. Development of specific treatment as an agent to treat pulmonary fibrosis is still ongoing. Ferulic acid is a compound that has a potential lung antifibrotic agent through inhibition of TGF-β1-mediated signaling. Molecular docking studies using the AutoDock Tools program version 1.5.7 were conducted on ferulic acid and its analogs to determine the activity of compounds as antifibrotic. Furthermore, the interaction of the compound with the receptor was visualized using the Discovery Studio 2021 program. The results showed that ferulic acid and its analogs have lower free energy than pirphenidone which is a standard lung antifibrotic drug. 4- benzoyloxy-3-methoxycinnamic acid is the compound that has the greatest activity. The group that contributes to the ligand-receptor interaction is the aromatic group with π interaction. Keywords: Molecular docking, AutoDock, antifibrotic, TGF-β1, ferulic acid","PeriodicalId":8835,"journal":{"name":"Berkala Ilmiah Kimia Farmasi","volume":"5 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Docking Study of Ferulic Acid Analog Compounds as Lung Antifibrotic at TGF-β1 Receptors\",\"authors\":\"Denayu Pebrianti, J. Ekowati, Dhea Ananda Ainurrizma\",\"doi\":\"10.20473/bikfar.v10i1.45430\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Pulmonary fibrosis is one of the conditions that occur in Post-COVID Syndrome patients. Development of specific treatment as an agent to treat pulmonary fibrosis is still ongoing. Ferulic acid is a compound that has a potential lung antifibrotic agent through inhibition of TGF-β1-mediated signaling. Molecular docking studies using the AutoDock Tools program version 1.5.7 were conducted on ferulic acid and its analogs to determine the activity of compounds as antifibrotic. Furthermore, the interaction of the compound with the receptor was visualized using the Discovery Studio 2021 program. The results showed that ferulic acid and its analogs have lower free energy than pirphenidone which is a standard lung antifibrotic drug. 4- benzoyloxy-3-methoxycinnamic acid is the compound that has the greatest activity. The group that contributes to the ligand-receptor interaction is the aromatic group with π interaction. Keywords: Molecular docking, AutoDock, antifibrotic, TGF-β1, ferulic acid\",\"PeriodicalId\":8835,\"journal\":{\"name\":\"Berkala Ilmiah Kimia Farmasi\",\"volume\":\"5 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Berkala Ilmiah Kimia Farmasi\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.20473/bikfar.v10i1.45430\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Berkala Ilmiah Kimia Farmasi","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.20473/bikfar.v10i1.45430","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular Docking Study of Ferulic Acid Analog Compounds as Lung Antifibrotic at TGF-β1 Receptors
Pulmonary fibrosis is one of the conditions that occur in Post-COVID Syndrome patients. Development of specific treatment as an agent to treat pulmonary fibrosis is still ongoing. Ferulic acid is a compound that has a potential lung antifibrotic agent through inhibition of TGF-β1-mediated signaling. Molecular docking studies using the AutoDock Tools program version 1.5.7 were conducted on ferulic acid and its analogs to determine the activity of compounds as antifibrotic. Furthermore, the interaction of the compound with the receptor was visualized using the Discovery Studio 2021 program. The results showed that ferulic acid and its analogs have lower free energy than pirphenidone which is a standard lung antifibrotic drug. 4- benzoyloxy-3-methoxycinnamic acid is the compound that has the greatest activity. The group that contributes to the ligand-receptor interaction is the aromatic group with π interaction. Keywords: Molecular docking, AutoDock, antifibrotic, TGF-β1, ferulic acid
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