In silico screening of phytogenic compounds against Rhizoctonia solani trehalase enzyme

Abstract

The trehalase enzyme of Rhizoctonia solani is the target site for validamycin, a common fungicide used for controlling the sheath blight disease of rice. However, rampant use of validamycin has resulted in emergence of fungicide resistance necessitating the search for newer fungicide molecules. Thus, molecular docking analysis was carried out to screen phytogenic compounds with high trehalase inhibitory effect. The 3-dimensional structure of the protein was generated by the Swissmodel using the sequence information available in UniProt database (entry no. L8WUM1). Eighteen compounds from plants previously reported to have antagonistic effect against R. solani were selected for the study. Molecular docking carried out by Autodock 4.2 showed that the compounds, Cycloartenol (-8.64), β-Sitosterol (-8.58), Nimbiol (-8.29), Nimbandiol (-7.32), Menthone (-7.31), Nimbin (-7.22) had high binding energies whereas validamycin had a binding energy of -4.08. Among these, Nimbiol, Nimbandiol, Menthone, Nimbin were obeying all the Tice rule criteria and appeared to be good fungicide candidates against R. solani.

Broad‐spectrum antagonistic potential of Bacillus spp. volatiles against Rhizoctonia solani and Xanthomonas oryzae pv. oryzae

“…The trehalose enzyme of R. solani is the target of the common fungicide validamycin, which protects rice from sheath blight disease (Mahanty et al 2022a). Because trehalose is degraded by trehalase in fungi, ROS scavenging is less effective.…”

“…In fungi, trehalase reduces the content of trehalose via degradation, thereby weakening ROS scavenging. This inevitably leads to an excessive accumulation of ROS, which causes the death of the fungi (Wang et al 2018; Mahanty et al 2022b). Therefore, studies on trehalose and its inhibitors would aid in the development of new pesticides with high efficiency and low toxicity (Mahanty et al 2021).…”

“…In contrast to the SEM results of the control samples, which indicated normal development, the TEM analysis of the Xoo cells from the control showed full envelops with evenly dispersed electron-dense cytoplasmic contents (Figure 3B). The trehalose enzyme of R. solani is the target of the common fungicide validamycin, which protects rice from sheath blight disease (Mahanty et al 2022a). Because trehalose is degraded by trehalase in fungi, ROS scavenging is less effective.…”