full issue - Association of Biotechnology and Pharmacy

Current Trends in Biotechnology and PharmacyVol. 5 (2) 1104-1109 April 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)1104Tool development for Prediction of pIC 50values from the IC 50values - A pIC 50value calculatorChandrabose Selvaraj, Sunil Kumar Tripathi, Karnati Konda Reddy andSanjeev Kumar Singh*CADD and Molecular Modeling Laboratory,Department of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu, India*For Correspondence - skysanjeev@gmail.comAbstractHalf maximal inhibitory concentration(IC 50) value measures the effectiveness of compoundinhibition towards biological or biochemicalutility. Quantitative measure indicates the quantityrequired for particular inhibitor to inhibit a givenbiological process (i.e. an enzyme, cell, cell receptoror microorganism) by half. Occasionally,it is also converted to the pIC 50scale (-log IC 50),in which higher values indicate exponentiallygreater potency. These are the experimentalvalues which are predicted and coded inNanomolar (nM-10 -9 ) and micromolar (µM-10 -6 ). These IC 50values differs in wide rangeof molecules. So, there are Varity of ranges ofapplications in molecular modeling techniquesespecially 3D-QSAR, CoMFA, CoMSIA,Pharmacophore Mapping and many more applications.So, to predict the narrow value fromthe experimental value, the successful formulais described here to calculate the pIC 50value.As of now, no tool available as open sourcesoftware to provide the value of pIC 50fromIC 50values as pIC 50calculator .In this workwe developed the tool for the prediction ofpIC 50values from the IC 50in nanomolar andmicromolar using the JavaScript programminglanguage, which is available at the Sanjeevslabwebpage: http://www.skysanjeev.110mb.com/index.php?p=1_7_ToolsKeywords: pIC 50, IC 50, QSAR, Nanomolar,MicromolarIntroductionIn a current scenario experimental andtheoretical activity is very important in understandingthe effectiveness of particular compoundswhile developing QSAR (Quantitative StructureActivity Relationship) model in computer aideddrug designing methods. QSAR modeling hasbeen conventionally applied as an evaluative approach,i.e., with the focus on developing retrospectiveand explanatory models of existing data(1, 2). Here, in this paper we have developed onetool for generating the pIC 50values from IC 50values. Half maximal (50%) inhibitory concentrationof a substance (IC 50) commonly used formeasuring the antagonist drug potency in pharmacologicalresearch. Synthesis of new moleculeswith bioassay of respective proteinevaluates the inhibitory capacity of the particularmolecule response towards the protein,in terms of micromolar and nanomolar calledas IC 50values. The potential effectiveness ofdrug IC 50, in particular concentration of complexsubstance to provide 50% inhibition tocertain reaction (3, 4) and is universally usedto symbolize the inhibitory effect of compoundson competitive binding assays withfunctional antagonist assays and even thoughTool development for Prediction of pIC 50values