full issue - Association of Biotechnology and Pharmacy
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Current Trends in <strong>Biotechnology</strong> <strong>and</strong> <strong>Pharmacy</strong>Vol. 5 (2) 1104-1109 April 2011. ISSN 0973-8916 (Print), 2230-7303 (Online)1104Tool development for Prediction <strong>of</strong> pIC 50values from the IC 50values - A pIC 50value calculatorCh<strong>and</strong>rabose Selvaraj, Sunil Kumar Tripathi, Karnati Konda Reddy <strong>and</strong>Sanjeev Kumar Singh*CADD <strong>and</strong> Molecular Modeling Laboratory,Department <strong>of</strong> Bioinformatics, Alagappa University, Karaikudi, Tamilnadu, India*For Correspondence - skysanjeev@gmail.comAbstractHalf maximal inhibitory concentration(IC 50) value measures the effectiveness <strong>of</strong> 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 <strong>and</strong> coded inNanomolar (nM-10 -9 ) <strong>and</strong> micromolar (µM-10 -6 ). These IC 50values differs in wide range<strong>of</strong> molecules. So, there are Varity <strong>of</strong> ranges <strong>of</strong>applications in molecular modeling techniquesespecially 3D-QSAR, CoMFA, CoMSIA,Pharmacophore Mapping <strong>and</strong> many more applications.So, to predict the narrow value fromthe experimental value, the successful formulais described here to calculate the pIC 50value.As <strong>of</strong> now, no tool available as open sources<strong>of</strong>tware to provide the value <strong>of</strong> pIC 50fromIC 50values as pIC 50calculator .In this workwe developed the tool for the prediction <strong>of</strong>pIC 50values from the IC 50in nanomolar <strong>and</strong>micromolar 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 <strong>and</strong>theoretical activity is very important in underst<strong>and</strong>ingthe effectiveness <strong>of</strong> 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 retrospective<strong>and</strong> explanatory models <strong>of</strong> existing data(1, 2). Here, in this paper we have developed onetool for generating the pIC 50values from IC 50values. Half maximal (50%) inhibitory concentration<strong>of</strong> a substance (IC 50) commonly used formeasuring the antagonist drug potency in pharmacologicalresearch. Synthesis <strong>of</strong> new moleculeswith bioassay <strong>of</strong> respective proteinevaluates the inhibitory capacity <strong>of</strong> the particularmolecule response towards the protein,in terms <strong>of</strong> micromolar <strong>and</strong> nanomolar calledas IC 50values. The potential effectiveness <strong>of</strong>drug IC 50, in particular concentration <strong>of</strong> complexsubstance to provide 50% inhibition tocertain reaction (3, 4) <strong>and</strong> is universally usedto symbolize the inhibitory effect <strong>of</strong> compoundson competitive binding assays withfunctional antagonist assays <strong>and</strong> even thoughTool development for Prediction <strong>of</strong> pIC 50values