By extracting the kinetics parameters from existing in vitro assay experiments, assay function can be abstracted in the form of mathematical formula. It is hypothesized that the bioassay’s environment controlling factors can be traced back from a set of IC50 values. The hypothesis was implemented by extracting the kinetics parameters for Gompertz’s function to design the in silico enzyme assay.
The hypothesis is successfully implemented with enzyme assay for STAT3 (Signal transducer and activator of transcription 3). STAT3 is a transcription factor encoded by the STAT3 gene. It is phosphorylated by various kinases by the action of cytokines and growth factors. It is involved in key roles of cell growth & apoptosis. STAT3 inhibitors with IC50 (µM) were retrieved from PubChem bioassay record AID: 1399. Besides IC50, the bioassay data also contained percentage inhibition values at a concentration gradient of 3.0 nM, 8.0 nM, 30.0 nM, 80.0 nM, 200.0 nM, 0.7 µM, 2.0 µM, 6.0 µM, 20.0 µM and 60.0 µM. 116 active compounds were reported in AID: 1399 for STAT3 inhibition.
Click on executable 'StatCP.jar' & Get results at 'Result_Display.html'
1. Calculated IC50
2. Normalised IC50 against experimntal data
3. Gompertz' Kinetics parameters: alpha, beta & k
4. Lignad specific constant parameter
5. Percentage inhibition against concentration gradient
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Om Prakash, CSIR-Central Institute of Medicinal and Aromatic Plants, P.O-CIMAP,Near Kukrail Picnic Spot Lucknow-226015 Email:email@example.com
Metabolic & Structural Biology Department
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