Ismi Farah Syarifah, Y. Suryani, Ghea Gema Adzani, I. Kurniawan, Opik Taupiqurrohman
{"title":"Pharmacophore Analysis of Monoterpene Melaleuca leucadendra as an Inhibitor for 3CLPro of the SARS-CoV-2","authors":"Ismi Farah Syarifah, Y. Suryani, Ghea Gema Adzani, I. Kurniawan, Opik Taupiqurrohman","doi":"10.15575/biodjati.v7i2.20496","DOIUrl":null,"url":null,"abstract":"The monoterpene compound has been reported to have antiviral activities . This study aimed to test the monoterpene compound in Melaleuca leucadendra to inhibit the SARS-CoV-2 virus. The monoterpenes tested were α-Pinene, β-Pinene, Linalool, α-Terpineol, and Terpinene-4-Ol. The method used was computational through pharmacophore analysis. The indicator for the quality of the compound was the fit score. A fit score of more than 50% indicates a good-quality compound, while a fit score of less than that indicates a poor-quality compound. Based on the analysis results, the monoterpene compound in Melaleuca leucadendra can potentially inhibit the SARS-CoV-2 virus directly through the inhibition of 3C-like protease. The linalool showed a fit score of 55% with interactions of hydrophobic, electrostatic, and hydrogen bonds. All the compounds did not inhibit the metabolic process and were safe, possibly having no side effects based on ADMET analysis.","PeriodicalId":17683,"journal":{"name":"Jurnal Biodjati","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Jurnal Biodjati","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15575/biodjati.v7i2.20496","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
The monoterpene compound has been reported to have antiviral activities . This study aimed to test the monoterpene compound in Melaleuca leucadendra to inhibit the SARS-CoV-2 virus. The monoterpenes tested were α-Pinene, β-Pinene, Linalool, α-Terpineol, and Terpinene-4-Ol. The method used was computational through pharmacophore analysis. The indicator for the quality of the compound was the fit score. A fit score of more than 50% indicates a good-quality compound, while a fit score of less than that indicates a poor-quality compound. Based on the analysis results, the monoterpene compound in Melaleuca leucadendra can potentially inhibit the SARS-CoV-2 virus directly through the inhibition of 3C-like protease. The linalool showed a fit score of 55% with interactions of hydrophobic, electrostatic, and hydrogen bonds. All the compounds did not inhibit the metabolic process and were safe, possibly having no side effects based on ADMET analysis.