In vitro and in silico approach of fungal growth inhibition by Trichoderma asperellum HbGT6-07 derived volatile organic compounds

Abstract The species of Trichoderma are one of the most frequently used natural biocontrol agent. This study, we identified isolate HbGT6-07 of Trichoderma asperellum and evaluated the antimicrobial effects both in vitro and in silico approaches. Tested 10% concentrated culture filtrate of HbGT6-07 inhibited 98% of colony radial growth in B. cinerea (B05.10) as well as 91% of S. sclerotiorum (A367). HbGT6-07 was detected to produce volatile organic compounds (VOCs) with antifungal activity. In in-vitro dish-within-dish method (DwD), The HbGT6-07 VOCs effectively reduced colonial diameter, growth rate and sclerotia production by two virulent fungal pathogens. Moreover, the hyphal fragments of HbGT6-07 demonstrated successful mycelia growth suppression (97%) against infection oilseed rape leaves by hyphae of the two virulent fungal pathogens through competition. The mixed culture assay, exhibited that the isolate T. asperellum HbGT6-07 was significantly reduced the production and weight of sclerotia. The GC-MS analysis identified 32 VOCs derived from HbGT6-07. In addition, VOCs derived from HbGT6-07 were assessed against targeted protein of three fungal species; Aspergillus oryzae, Saccharomyces cerevisiae, Candida albicans via molecular docking. Butylated hydroxytolune and Beta-Cedrene had energy (−5.3 and −5.7 Kcal/mol) for targeted protein of Aspergillus oryzae and (−6.8 and −8.0 Kcal/mol) for Saccharomyces cerevisiae, whereas alpha-bergamotene and Beta-Cedrene exihbit energy (−7.5 and −7.4 Kcal/mol), respectively. The molecular dynamics study confirms the structural stability and rigidity of the docked complex through multiple descriptors from simulation trajectories. The above findings indicated that HbGT6-07 could attain competitive progress via production of VOCs and comprehensive mycelial growth.