@article{Elhouiti_Tahri_Ouinten_Yousfi_2020, title={In silico assessment of Rhanterium adpressum sesquiterpenes inhibitory effect on 3 and 15-O-trichothecene acetyltransferases}, volume={19}, url={https://journals.scicell.org/index.php/NBC/article/view/575}, DOI={10.36547/nbc.v19i1.575}, abstractNote={<p>Essential oils (EO) from leaves and flowers of <em>Rhanterium adpressum</em> have shown to inhibit the mycelial growth and type B trichothecenes production. The four strains of <em>Fusarium culmorum</em> and <em>Fusarium graminearum</em> were inhibited with 0.25 μL.mL<sup>-1</sup> of each oil. The inhibitory activity of 11 sesquiterpenes identified in these oils was here examined <em>in silico</em> against two key enzymes in the biosynthesis pathway  of trichotecenes namely: 15-O-trichothecene acetyltransferase and 3-O-trichothecene acetyltransferase. In sesquiterpene composition, T-Muurolol and α-Eudesmol have the highest percentages ranging from 1.4 to 2.75 %. Three-dimensional structures of these two enzymes were modeled using SWISS-MODEL with GMQE = 0.93 and QMEAN = -0.45 for 3-O-trichothecene acetyltransferase and GMQE = 0.93, QMEAN = -0.58 for 15-O-trichothecene acetyltransferase. By the results of docking, T-Muurolol and α-Eudesmol showed high affinity compared to 15-Decalonectrin and Deoxynivalenol. These molecules are all sesquiterpenes with no major conformational difference with an RMSD of 3.7 Å and 3.5 Å between 15-decalonectrin and α-Eudesmol, T-Muurolol respectively. The results of docking prove the inhibitory effect of <em>R. adpressum</em> EO sesquiterpenes on the enzymes of mycotoxins biosynthesis pathway of <em>F. culmorum</em> and <em>F. graminearum</em>.</p>}, number={1}, journal={Nova Biotechnologica et Chimica}, author={Elhouiti, Fatiha and Tahri, Djilali and Ouinten , Mohamed and Yousfi , Mohamed}, year={2020}, month={Jun.}, pages={30–36} }