Insilico Docking Studies of Natural Compounds against Chitin Synthase of Magnaportheoryzae reveals Anonine from Annona Squamosaasa and Nimboline-B from Azadirachta indica as strong Anti-fungal agents.

Magnaporthe oryzae also known as Rice blast fungi is most prevalent rice fungal Disease across rice growing regions of the world. Among all the factors resulting in reduced yield in rice, infection with rice blast fungus is a significant factor affecting the yield. Hexaconazole is widely used fungicide for controlling Magnaporthe oryzae, however alternative natural  molecules which acts as good fungicide against this disease is the need of the hour considering potential harmful effects of the synthetic molecules. Insilico repurposing is a technique to discover potential molecules against diseases and it also cuts Research and Development cost and time. Chitin Synthase is present in phospholipidbilayer of fungal cell membrane.

It is mainly responsible for the production of Lipo polysaccharides in the fungal cell wall. Blocking of Chitin Synthase will disrupt the formation of fungal cell wall which makes it a potential candidate for targeting.Chitin synthase of Magnaporthe oryzae amino acid sequence was taken from uniprot database ID CHS4_MAGO7and a 3-D model was downloaded from the Alphafold Server. The model was validated by using Ramachandran plot.

Quality of the protein sequenced was validated by using ERRAT software. Glob plot analysis was done to identify conserved domains which revealed the presence of TransMembrane region and Cytochrome B 450. After docking studies we conclude that two bio active compounds Anonaine from Annonasquasoma and Nimboline - B from Azadirachta indica  out of nine studied compounds  shows strongest binding affinity to chitin syntahse of  Magnaportheoryzae. Further molecular dynamics studies followed by bioassays will help in obtaining a strong molecule for control of Magnaportheoryzae.