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The oil from the hydro-distillation of the leaves, after analyzed with GC\u2013MS, has led to the identification of<jats:italic>\u03b2<\/jats:italic>-caryophyllene as a principal component, suggesting the essential oil as medicine and spices to enhance the taste of food. The constituents of<jats:italic>O. cufodontii<\/jats:italic>were assessed for their antibacterial activity against<jats:italic>E. coli, K. pneumonia, S. typhymurium<\/jats:italic>and<jats:italic>S. aureus.<\/jats:italic>The best activity was displayed against<jats:italic>S. aureus<\/jats:italic>by the hexane extract of the roots, compound<jats:bold>4<\/jats:bold>, and the essential oil with an inhibition zone of 17, 15, and 19\u00a0mm, respectively. Molecular docking analysis revealed that compound<jats:bold>1<\/jats:bold>has better docking efficiency and forms hydrophobic interactions with five amino acids (ARG192, PHE196, GLU185, GLU193, and LYS189). This suggests that the compounds may act as potential inhibitors of DNA gyrase. The constituents were also assessed for their antioxidant activities using DPPH, ferric thicyanate and ferric reducing power assay. The hexane extracts of the roots inhibited the DPPH radical and peroxide formation by 90.5 and 83%, respectively, suggesting the potential of the extract as an antioxidant. Furthermore, the hexane extract of the roots of<jats:italic>O. cufodontii<\/jats:italic>exhibited the maximum reducing power compared with the EtOAc and methanol extracts. Hence, the activity displayed herein indicated as the plant has great potential as a remedy for diseases caused by bacteria and radicals.<\/jats:p>","DOI":"10.1038\/s41598-021-89557-x","type":"journal-article","created":{"date-parts":[[2021,5,12]],"date-time":"2021-05-12T10:03:45Z","timestamp":1620813825000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":59,"title":["Molecular docking analysis and evaluation of the antibacterial and antioxidant activities of the constituents of Ocimum cufodontii"],"prefix":"10.1038","volume":"11","author":[{"given":"Muhdin","family":"Aliye","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aman","family":"Dekebo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hailemichael","family":"Tesso","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Teshome","family":"Abdo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rajalakshmanan","family":"Eswaramoorthy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yadessa","family":"Melaku","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2021,5,12]]},"reference":[{"issue":"3","key":"89557_CR1","first-page":"1","volume":"13","author":"O Makri","year":"2007","unstructured":"Makri, O. & Kintzios, S. 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