ABSTRACT:
Drug activity in biological system initiates from the entrance of the chemi particle through the cell membrane. This depends on the symmetry of the molecule, charge distribution due to the substituent and its related lipophilicity. Statistical relationship between mentioned parameter (QSPR approach²) may serve as bioinformatics method to predict and estimate the activity of a hypothetical molecular system. Several excellent models for the capture of macromolecular sequence and structure data are available. Current thinking asserts that the biological action of a compound is predictable if its chemical components understood. Such modules can be initiated at basic level with increasing trend of innovative e-teaching technologies using various multimedia and computational tools for collection of authentic dispersed database at one corner. The present attempt is a step in this direction. The simplest molecule in this direction selected for study is barbiturates and its derivates. Here the concentration dependence of drug activity has been examined using log P (hydrophobicity / lipophobicity) ahead of Hansch hypothesis and the ? electron density of substituted molecule with drug activity .This study aims at variation in molecular dynamics , dipole moments, the molar volume and the Vanderwal interaction due to different substituent at 5a ,5b position of barbituric acid, methyl barbituric acid and their thio-barbiturates and their concomitant variation in the hydrophobic character or their motion through lipoidal membrane . If 3H –barbituric acid is being considered the substitution of allyl alkyl group show more favored lipophilicity thus rendering long active drug action but slower influence .To have a faster drug action 3-methyl substituted acid with allyl groups both in 5a and 5b position are expected to increase the drug action by at least 2-3 folds³. In case of allyl substitution the bulky gaps are more favorable to increase lipophilicity and thereby drug action. This type of data compilation along with the aid of new technology and tools of multimedia and computers i.e. Bio-chemi-informatics will be helpful to predict and estimate the biological behavior of any hypothetical drug/biological molecule.