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The study aimed to evaluate the chemical composition and synergistic antifungal potential of  Nigella sativa  L. (black cumin) seeds and  Syzygium aromaticum  (L.) Merr. &amp; L.M. Perry (clove) buds essential oils and their major constituents. This was followed by computational molecular docking calculations. The black cumin seeds and clove buds essential oils were extracted by hydrodistillation. Both the essential oils were characterized by gas chromatography-mass spectrometry and gas chromatography-flame ionization detector. Thymoquinone (18.07%) and eugenol (68.64%) were major compounds in black cumin seeds and clove buds essential oils respectively. They were isolated by column chromatography. Both the essential oils and their major compounds were tested for their antifungal activity against  Colletorichum gloeosporoides  and  Penicillium digitatum  using Poison food technique. Among all the treatments, thymoquinone was the most effective having minimum inhibitory concentration values of 7.0 and 8.5 ppm against  P. digitatum  and  C. gloeosporoides  respectively. The synergistic interaction of black cumin seeds/clove buds essential oils and thymoquinone/eugenol against above-said fungi was tested by the checkerboard method. The eugenol/thymoquinone combination showed a synergistic interaction against  P. digitatum  (FICI: 0.48). Molecular docking studies of major compounds present in both the essential oil suggested that thymoquinone bound effectively with targeted fungal protein i.e., α-β-tubulin with the docking score of -5.15 kcal mol -1 . Hence, thymoquinone and a combination of thymoquinone and eugenol present as major compounds in black cumin seeds and clove buds essential oils can be used as natural and ecofriendly antifungal agents against  C. gloeosporoides  and  P. digitatum  respectively.

journal of essential oil bearing plants

Chemical composition and synergistic antifungal potential of  Nigella sativa  L. seeds and  Syzygium aromaticum  (L.) Merr. &amp; L.M. Perry buds essential oils and their major compounds, and associated molecular docking studies