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Tomatinase; a saponin detoxification enzyme produced by  Fusarium oxysporum f.sp . lycopersici  is reported as a causative agent for wilting disease in tomato crops. The disease is instigated by inhibiting the activity of α-tomatine.  Trichoderma  spp. widely used as biocontrol agent play an essential role in plant growth and pathogen control. In the current study, an  in-silico  approach using substrate docking, molecular dynamics and MM/PBSA analysis was used to evaluate the potential role of bioactive metabolites produced by  Trichoderma  spp. The study aims to establish the efficacy of catalytic tendency of the bioactive metabolites to combat the effect of tomatinase enzyme employing α-tomatine as the substrate. By means of the integrated molecular modeling approach; novel bioactive metabolites namely, Trichodermamide B, Trichosetin and Virone were found to be the potential inhibitors against tomatinase enzyme secreted by  Fusarium oxysporum f.sp. lycopersici . Molecular dynamic (MD) simulations displayed that the screened ligands bound tomatinase during 150 ns of MD simulations. Furthermore, the (MM-PBSA) free energy calculations depicted that screened molecules possess stable and favorable energies for Trichodermamide B (-7.1 kcal/mol), Trichosetin (-7.4 kcal/mol) and Virone (-7.9 kcal/mol) thereby instigating robust binding with the enzyme’s binding site. The results attained in this study, reflects that these bioactive metabolites may serve as potential substrates to control and inhibit the tomatinase enzyme; playing an integral role in combating the wilt disease. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Unraveling the potential role of bioactive molecules produced by  Trichoderma  spp. as inhibitors of tomatinase enzyme having an important role in wilting disease: an  in-silico  approach