QSAR and CADD studies in reference to phenol

Quantitative structure-activity relationship QSAR represents an attempt to correlate structural descriptors of phenols. Toxicity of organic compounds depends upon their lipophilicity..Recently Computer-assisted drug design CADD has been introduced which involves applications of computers as tools in drug design process. Computer has become a better tool for better insight into chemistry and biology of compounds. Phenols are antiseptic, estrogenic and carcinogenic. A simple two-term QSAR is found to be a good predictor of phenolic activity. Phenols act by denaturing bacterial protein. Parachor and Polarizability are used for modeling biological activity log K-The multivariate regression analysis MRA is used to obtain regression equations for modeling log K of the phenols.. Then Univariate,bivariate and multivariate regressions are performed for finding out best correlation. All those correlations having value of R as below 0.50 are considered insignificant. We also tested the role of physiochemical parameters in DNA replication in Chinese Hamster Ovary Cells V 79 on a small but significant set of 11 phenol derivatives. Thus most of physicochemical descriptors have significant role in modeling of DNA replication. Scientists have still a long way to predict under what conditions a phenol will produce bacterial effects such as anti-cancer, anti-septic, anti-bacterial etc.