Magnaporthe oryzae is one of the most notorious fungal pathogens that causes blast disease in cereals, and results in enormous loss of grain production. Many chemical fungicides are being used to control the pathogen but none of them are fully effective in controlling blast disease. Therefore, there is a demand for the discovery of a new natural biofungicide to manage the blast disease efficiently. A large number of new natural products showed inhibitory activities against M. oryzae in vitro. To find out effective biofungicides, we performed in silico molecular docking analysis of some of the potent natural compounds targeting four enzymes namely, scytalone dehydratase, SDH1 (PDB ID:1STD), trihydroxynaphthalene reductase, 3HNR (PDB ID:1YBV), trehalose-6-phosphate synthase, Tps1 (PDB ID:6JBI) and isocitrate lyase, ICL1 (PDB ID:5E9G) of M. oryzae fungus that regulate melanin biosynthesis and/or appresorium formation. Thirty-nine natural compounds that were previously reported to inhibit the growth of M. oryzae were subjected to rigid and flexible molecular docking against aforementioned enzymes followed by molecular dynamic simulation. The results of virtual screening showed that out of 39, eight compounds showed good binding energy with any one of the target enzymes as compared to reference commercial fungicides, azoxystrobin and strobilurin. Among the compounds, camptothecin, GKK1032A2 and chaetoviridin-A bind with more than one target enzymes of M. oryzae. All of the compounds except tricyclazole showed good bioactivity score. Taken together, our results suggest that all of the eight compounds have the potential to develop new fungicides, and remarkably, camptothecin, GKK1032A2 and chaetoviridin-A could act as multi-site mode of action fungicides against the blast fungus M. oryzae.
Magnaporthe oryzae is one of the most notorious fungal pathogens that causes blast disease in cereals and results in enormous loss of grain production. Many chemical fungicides are being used to control the pathogen but none of them are effective against blast disease. Thus, there is a demand to discover potential and safe natural biofungicides to manage blast disease successfully. To find out effective biofungicides, we performed in silico molecular docking analysis of some natural compounds targeting four enzymes namely, scytalone dehydratase, SDH1 (1STD), trihydroxynaphthalene reductase, 3HNR (YBV1), trehalose-6-phosphate synthase, Tps1 (6JBI) and isocitrate lyase, ICL1 (5E9G) of M. oryzae fungus that regulate melanin biosynthesis or appresorium formation. Thirty-nine natural compounds that previously reported to inhibit the growth of M. oryzae were subjected to rigid and flexible molecular docking against aforementioned enzymes followed by molecular dynamics simulation and free energy analysis of protein-ligand complexes. The results of virtual screening showed that out of 39, 12 compounds showed good binding energy with any one of the target enzymes as compared to reference molecule azoxystrobin and strobilurin. Among the compounds, camptothecin GKK1032A2 and arohynapene-B bind more than one target enzymes of M. oryzae. All the compounds except tricyclazole showed good bioactivity score. Taken together, our results suggest that all of the 12 compounds have the potential to develop new fungicides but camptothecin, GKK1032A2 and arohynapene could act as multi-site mode of action fungicides against M. oryzae.
The recent pandemic caused by the novel coronavirus SARS-CoV-2 has impacted global health by increasing mortality and unexpected infection rate. Extensive clinical research is undergoing to repurposing the old drug against this virus. So, this is an emerging need to develop therapy against the virus. Plant-derived natural products have proven to be potent therapeutics for several infections and diseases. Centella asiatica, is a native plant of the Indian subcontinent, has been vastly using as folk medicine against diseases including infectious diseases. So, using bioinformatics approach we identified and checked the phytochemicals of the plant as inhibitors against the main protease (Mpro), the key regulatory enzyme of the SARS-CoV-2 lifecycle. Computer-aided drug designing methods were performed to reveal the best nine drug-like phytochemicals those theoretically have the higher binding affinity of inhibiting Mpro. This outcome may direct to the development of potent therapeutics against the SARS-CoV-2 and demands experimental validation.
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