In silico assessment of Rhanterium adpressum sesquiterpenes inhibitory effect on 3 and 15-O-trichothecene acetyltransferases

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Fatiha Elhouiti
Djilali Tahri
Mohamed Ouinten
Mohamed Yousfi

Abstract

Essential oils (EO) from leaves and flowers of Rhanterium adpressum have shown to inhibit the mycelial growth and type B trichothecenes production. The four strains of Fusarium culmorum and Fusarium graminearum were inhibited with 0.25 μL.mL-1 of each oil. The inhibitory activity of 11 sesquiterpenes identified in these oils was here examined in silico 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 R. adpressum EO sesquiterpenes on the enzymes of mycotoxins biosynthesis pathway of F. culmorum and F. graminearum.

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Author Biographies

Fatiha Elhouiti, University of Amar TELIDJI of Laghouat

Laboratory of Fundamental Sciences, University of Amar TELIDJI of Laghouat, BP37G Road of Ghardaïa, Laghouat 03000, Algeria

Djilali Tahri, University of Amar TELIDJI of Laghouat

Laboratory of Fundamental Sciences, University of Amar TELIDJI of Laghouat, BP37G Road of Ghardaïa, Laghouat 03000, Algeria

Mohamed Ouinten , University of Amar TELIDJI of Laghouat

Laboratory of Fundamental Sciences, University of Amar TELIDJI of Laghouat, BP37G Road of Ghardaïa, Laghouat 03000, Algeria

Mohamed Yousfi , University of Amar TELIDJI of Laghouat

Laboratory of Fundamental Sciences, University of Amar TELIDJI of Laghouat, BP37G Road of Ghardaïa, Laghouat 03000, Algeria