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Current Trends in Biotechnology and PharmacyVol. 5 (2) 1104-1109 April 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)1107much use of IC 50to pIC 50value conversion. Wecan convert IC 50value to pIC 50value which isdeveloped by using JavaScript and HTML, andis placed in website of Sanjeevslab. The scriptfor the pIC 50calculator has been developed forprediction of pIC 50value with IC 50value units ofnanomolar and micromolar. Here (Fig. 2) thebackground information of the program showingthe mathematical calculation of pIC 50value. TheIC 50value of compound staurosporine, which isknown to have anti-fungal activity of 2.7nM (16),is given in pIC 50calculator. Here, the 2.7 as inputvalue is get through the ‘document.getElementById (‘ic’).value = “”;’ declaring thisinput value as var a for the calculation of pIC 50value. During this calculation the log value of 2.7to the base10 is calculated as 0.431363764, butthe IC 50value is in nanomolar. There is againneed of conversion with respect to the nanomolar,so it is subtracted with 9. Finally the logarithmicvalue is converted in nanomolar and finally thepIC 50value is calculated as 8.56863 (Fig. 2). Inthis algorithm development of pIC 50calculatorwith combined approach of JavaScript and HTMLhaving a potential to find out accurate pIC 50value.This pIC 50value calculator will be helpful forquick validation of next generation drug discoveryand development against drug target. The in vitroFig.2 Representing the output IC 50value to pIC 50valuesthrough pIC 50Calculator.biological activity data reported in form of IC 50value for inhibition of CDK2 by two series ofaminothiazole derivatives was used for thisvalidation. According to work by Singh et al.,(19)pIC 50values of Aminothiazole Derivatives fromIC 50values was manually calculated and in thispaper initial IC 50data obtained from thesynthesized Aminothiazole Derivatives by Misraet al. (20) (Table 1. & Fig 3).Chandrabose Selvaraj et al
Current Trends in Biotechnology and PharmacyVol. 5 (2) 1104-1109 April 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)1108Fig. 3 Representing the resemblance of calculatedpIC 50value manually and with pIC 50calculatorThese values are analyzed for calculationand accuracy of the algorithm are tabulated. Thevalues published as pIC 50value are accurate andclear decimal values are obtained; both the valuesare differentiated in bar diagram, which showsthat developed algorithm is accurate. (Table 1)and contains 17 synthesized ligand compound,represented in Singh et al. The bar diagramenclosed, represents the correctness andsimilarities in values which is predicted by thepIC50 calculator and manually. Here the valuesare more accurate due to the programmingalgorithm and gives the value up to 10 decimalpoints. Bar diagram shows correlation withavailable values without much deviations, whichshows predicted pIC 50values are accurate andcan be used further for other calculation andprediction in computer aided drug designing. Thus,the algorithm is much useful for drug designingcommunity and user can minimize their time forcalculations, especially those who are workingwith large data set related to pharmacoinformaticsand chemoinformatics.AcknowledgementsAuthors are kindly acknowledging 110mbserver for hosting the webpage and pIC 50calculatorand one author Chandrabose Selvaraj thankfullyacknowledging Alagappa University for researchfellowship.References1. Tropsha, A and Golbraikh, A., (2007)Predictive QSAR modeling workflow, modelapplicability domains, and virtualscreening.Curr Pharm Des. 13:3494-504.2. Dixon, S.L., Smondyrev, A.M., Knoll, E.H.,Rao, S.N., Shaw, D.E and Friesner, R.A.,(2006) PHASE: a new engine forpharmacophore perception, 3D QSAR modeldevelopment, and 3D database screening: 1.Methodology and preliminary results. JComput Aided Mol Des. 20:647-71.3. Lyles, R. H., Poindexter, C., Evans, A.,Brown, M. and Carlton R. Cooper. (2008).Nonlinear model-based estimates of IC 50forstudies involving continuous therapeuticdose–response data. Contemporary ClinicalTrials, 29: 878-886.4. Yung-Chi, C. and Prusoff, W. H. (1973).Relationship between the inhibition constant(KI) and the concentration of inhibitor whichcauses 50 per cent inhibition (I 50) of anenzymatic reaction. BiochemicalPharmacology. 22: 3098-3108.5. Whitebread, S., Hamon J., Bojanic, D. andUrban, L. (2005). Keynote review: In vitrosafety pharmacology profiling: an essentialtool for successful drug development. DrugDiscovery Today, 10: 1421-1433.6. Joshi, K.A., Patil D.D. and Gejji S.P. (2009).Molecular electrostatic potentials in aromaticsubstituted 4-hydroxyquino-2-lones: Glycine/NMDA receptor antagonists. Journal ofMolecular Modeling. 15: 383–390.7. Toutain, P-L. (2002). Pharmacokinetic/pharmacodynamic integration in drugdevelopment and dosage-regimenoptimization for veterinary medicine. TheAAPS Journal. 4: 160-188.8. Stahl, M., Guba, W. and Kansy, M. (2006).Integrating molecular design resources withinTool development for Prediction of pIC 50values
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(December 7-9, 2011)Venue: Karunya
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