Molecular modeling and docking studies of phytoalexin(s) with pathogenic protein(s) as molecular targets for designing the derivatives with anti-fungal action on Alternaria spp. of Brassica

Abstract

The present study used molecular modeling and docking based approaches to test some proteins viz, ABC transporter, Amr1, Betatubulin, Cutinase, Fusicoccadiene synthase and Glutathione transferase of Alternaria brassicicola as possible molecular target of phytoalexins during pathogenesis or defense response. Molecular Operating Environment (MOE) was used to predict 3D structures of above proteins which were subsequently docked with phytoalexins which included Camalexin, Brassilexin, Rutalexin and Spirobrassinin by Molegro Virtual Docker. The results of molecular docking of Spirobrassinin with the above targets showed greater affinity as revealed from binding energy in the range of-73.09 to-94.46 Kcal/mol. Accordingly five derivatives of Spirobrassinin were further designed and docked against each target proteins, so as to detect phytoalexin(s) having the antifungal potential. The molecular modeling and docking experiments identified two derivatives of Spirobrassinins, with binding energy in the range of-77.50 to-85.88 Kcal/mol respectively, which could be used for protection of Brassica plants against infection by Alternaria spp including Alternaria brassicicola and Alternaria brassicae, main pathogen of Alternaria blight in rapeseed mustard. Further studies and downstream validation would give way to use the above phytoalexin(s) as a substitute for hazardous fungicides to control plant diseases.

In silico identification of agriculturally important molecule(s) for defense induction against bacterial blight disease in Soybean (Glycine max)

“…The results of the RAMPAGE analysis revealed that the relatively low percentage of residues have phi/psi angles in the outer regions suggesting the acceptability of Ramachandran plots for target proteins. The stereochemical quality of the predicted models found to be satisfactory were taken for molecular docking studies 2016).…”

In Silico Identification of Mimicking Molecules as Defense Inducers Triggering Jasmonic Acid Mediated Immunity against Alternaria Blight Disease in Brassica Species

“…The pathogen constantly changes its nature therefore; the resistant cultivars may become susceptible with the time ( Chaudhary et al, 2001 ). Recently, a new technology for management of crop plants disease is being adopted where host plants develop own defense system which are activated with the aid of low molecular weight natural or synthetic molecules ( Cohen et al, 1999 ; Pathak et al, 2016 ). Such molecules also known as defense inducers could serve as promising alternatives to convential biohazardous pesticides in managing the diseases.…”

“…Such molecules also known as defense inducers could serve as promising alternatives to convential biohazardous pesticides in managing the diseases. It has already been reported that the exogenous use of low molecular weight molecules including phytohormones such as jasmonic acid (JA), salicylic acid and its functional analoges as well as phytoalexins have been shown to trigger systemic acquired resistance in plant systems against a wide range of plant–pathogen interactions ( Thaler et al, 2004 ; Pedras et al, 2009 ; Mandavia et al, 2012 ; Kazan and Lyons, 2014 ; Bektas and Eulgem, 2015 ; Pathak et al, 2016 ). Besides being involved in developmental responses, JA is reported to play significant role in providing defense responses to crop plant during many plant–pathogen interactions ( Yan et al, 2009 ; Pandey et al, 2016 ).…”

Modeling of the jasmonate signaling pathway in Arabidopsis thaliana with respect to pathophysiology of Alternaria blight in Brassica

“…Recent advances in omics science and technology have produced wealth of information about plant-pathogen interactions in the model plant Arabidopsis thaliana at molecular level, which may be utilized for deciphering the complexity of jasmonic acid signalling triggered during pathogenesis of Alternaria species of Brassica that enables us to identify possible molecular targets. These targets will further be exploited to develop strategies for induction of de novo defense in crop plants during pathogenesis 5 , 38 . It is a demand of time to harness the potential of systems biology for decoding the resistance machinery in Brassica through modeling of jasmonate signalling pathway in Arabidopsis thaliana for sustainable agriculture.…”