Insilico plant metabolites’ screening for pharmaco/agrochemical potency
VMSRF
P.T.O. for concept slide
Medicinal plants
Most potent pharmaco metabolites
Most potent agrochemical metabolites
ADME/Toxicity
Docking
QSAR
Metabolites’ DBMetabolites’ DB
Plants with pesticidal
activity
Dat
a m
inin
g
Cura
tion
QSAR Training setTarget-protein Structural DB
Selected Target-proteins Pre-determined Bioactive compoundsModelingPDB
structures
Insilico churning machine
Strengths• Pioneers in insilico
screening of plant metabolites for its potency
• Plant Metabolites’ structural information is already available in form of articles, books etc.
• Experience in building Structural Databases
• Expertise of handling multiple insilico filters
• List of potent plants already available
Out-comes• Most potent plant metabolites
as,– Insecticides– Nematicides– Fungicides– Bactericides– Viricides– Anti-cancer compounds
• Putative mode of action for potent metabolites
• Mammalian & Aquatic toxicity screening for eco-friendlyness of metabolites
• Leads to chemical isolation & extraction of metabolites
• Leads to in-vitro analysis
RequirementsSl.No.
Purpose Software Cost (Approx. in lakh Rupees)
Remarks
1 Metabolite DB building ChemAxon 3.0 Write, annotate, compare, search structures
2 Docking AutoDock & Dock6 Free for Academics Flexible Docking
3 QSAR model building Tripos/ TerraQSAR, Accerlys/ etc.
2.0 to 4.0 Prediction of bioactivity
4 QSAR Training set Tripos/ TerraQSAR 4.0 to 10.0 Required for QSAR Model building
5 MD studies Dock6, Gromacs Free for Academics Refinement of modeled structures
6 Homology Modeling I-tasser Free for Academics Structural modeling
7 Data curation & annotation
Books 0.5 For Metabolites’ DB building