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