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Abstract

THE ADME/T PROFILES OF TB DRUGS – AN IN SILICO ANALYSIS

V.G. Shanmuga Priya*

ABSTRACT

In an urge to identify potential drug candidates for the deadly tuberculosis disease, many in silico approaches are being carried out and numerous molecules are being identified. Their pharmacokinetic parameters need to be validated before taking them to the expensive experimental level. Comparison of their ADMET profile, with that of the profile of current existing TB drugs can provide a better analysis of the compounds. Hence in this study, 4 TB oral drugs Isoniazid, Pyrazinamide, Aminosalicylic Acid and Ethionamide, and 2 injectable TB drugs Streptomycin and Kanamycin, which belong to different lines of TB drug category were selected and their structures were retrieved from DrugBank database. With the structures, the ADME profiles of the drugs were calculated by the QikProp program of Schrodinger and their Toxicity profiles were known from admetSAR server. The ADME profile values of the oral drugs Isoniazid, Pyrazinamide, Aminosalicylic Acid and Ethionamide have very few deviations from the range of values calculated from 95% of known drugs and Streptomycin and Kanamycin being injectable antibiotics have wider deviations from the given range for comparatively many criteria. Regarding their toxicity profile, Isoniazid and Streptomycin are known to be mutagenic but are not carcinogenic. The other 4 drugs are both non-mutagenic and non-carcinogenic. These analysis carried out on known TB drugs widens the knowledge of evaluating new anti-TB drug candidates.

Keywords: TB drugs, ADMET profile, DrugBank, QikProp program, admetSAR.


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