{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,24]],"date-time":"2026-10-24T01:40:28Z","timestamp":1792806028146,"version":"4.5.0"},"reference-count":85,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,2,15]],"date-time":"2023-02-15T00:00:00Z","timestamp":1676419200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Directorate of Research and Community Engagement Universitas Padjadjaran","id":[{"id":"https:\/\/ror.org\/00xqf8t64","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Metabolites"],"abstract":"<jats:p>Breynia cernua has been used as an alternative medicine for wounds, smallpox, cervical cancer, and breast cancer. This plant is a potential source of new plant-derived drugs to cure numerous diseases for its multiple therapeutic functions. An in vitro study revealed that the methanol extract of B. cernua (stem) exhibits antioxidant activity according to DPPH and SOD methods, with IC50 values of 33 and 8.13 ppm, respectively. The extract also exerts antibacterial activity against Staphylococcus aureus with minimum bactericidal concentration of 1875 ppm. Further analysis revealed that the extract with a concentration of 1\u20132 ppm protects erythrocytes from the ring formation stage of Plasmodium falciparum, while the extract with a concentration of 1600 ppm induced apoptosis in the MCF-7 breast cancer cell line. GC\u2013MS analysis showed 45 bioactive compounds consisting of cyclic, alkyl halide, organosulfur, and organoarsenic compounds. Virtual screening via a blind docking approach was conducted to analyze the binding affinity of each metabolite against various target proteins. The results unveiled that two compounds, namely, N-[\u03b2-hydroxy-\u03b2-[4-[1-adamantyl-6,8-dichloro]quinolyl]ethyl]piperidine and 1,3-phenylene, bis(3-phenylpropenoate), demonstrated the best binding score toward four tested proteins with a binding affinity varying from \u22128.3 to \u221210.8 kcal\/mol. Site-specific docking analysis showed that the two compounds showed similar binding energy with native ligands. This finding indicated that the two phenolic compounds could be novel antioxidant, antibacterial, antiplasmodial, and anticancer drugs. A thorough analysis by monitoring drug likeness and pharmacokinetics revealed that almost all the identified compounds can be considered as drugs, and they have good solubility, oral bioavailability, and synthetic accessibility. Altogether, the in vitro and in silico analysis suggested that the extract of B. cernua (stem) contains various compounds that might be correlated with its bioactivities.<\/jats:p>","DOI":"10.3390\/metabo13020281","type":"journal-article","created":{"date-parts":[[2023,2,16]],"date-time":"2023-02-16T02:04:03Z","timestamp":1676513043000},"page":"281","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":30,"title":["Breynia cernua: Chemical Profiling of Volatile Compounds in the Stem Extract and Its Antioxidant, Antibacterial, Antiplasmodial and Anticancer Activity In Vitro and In Silico"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2462-6633","authenticated-orcid":false,"given":"Hesti Lina","family":"Wiraswati","sequence":"first","affiliation":[{"name":"Department of Biomedical Sciences, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"},{"name":"Advance Biomedical Laboratory, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"},{"name":"Infection Working Group, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"},{"name":"Oncology and Stem Cell Working Group, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7486-0519","authenticated-orcid":false,"given":"Nisa","family":"Fauziah","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"},{"name":"Advance Biomedical Laboratory, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"},{"name":"Infection Working Group, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gita Widya","family":"Pradini","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"},{"name":"Infection Working Group, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9789-9785","authenticated-orcid":false,"given":"Dikdik","family":"Kurnia","sequence":"additional","affiliation":[{"name":"Departement of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Sumedang 45363, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reza Abdul","family":"Kodir","sequence":"additional","affiliation":[{"name":"Pharmacy Study Program, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Bandung 40116, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Afiat","family":"Berbudi","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"},{"name":"Advance Biomedical Laboratory, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"},{"name":"Infection Working Group, Faculty of Medicine, Universitas Padjadjaran, Sumedang 45363, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8165-5556","authenticated-orcid":false,"given":"Annisa Retno","family":"Arimdayu","sequence":"additional","affiliation":[{"name":"Oncology and Stem Cell Working Group, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amila","family":"Laelalugina","sequence":"additional","affiliation":[{"name":"Oncology and Stem Cell Working Group, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Supandi","sequence":"additional","affiliation":[{"name":"PT. Borneo Indobara, Central Jakarta 10350, Indonesia"},{"name":"Department of Mining Engineering, Faculty of Technology Mineral, Institut Teknologi Nasional Yogyakarta, Yogyakarta 55281, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9641-8222","authenticated-orcid":false,"given":"Ilma Fauziah","family":"Ma'ruf","sequence":"additional","affiliation":[{"name":"Oncology and Stem Cell Working Group, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia"},{"name":"Biochemistry Research Group, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung 40132, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,2,15]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Abdel-Razek, A.S., El-Naggar, M.E., Allam, A., Morsy, O.M., and Othman, S.I. (2020). 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