Abstract OpenTox Asia 2019

Drug Toxicity Originating from Reactive Metablites: Electronic Structure Analysis

Drugs get metabolized with the help of cytochromes P450.  During this metabolic process, drugs produce reactive metabolites, which can occasionally exhibit toxic profile.  Especially the mechanism based inhibition by reactive metabolites originates due their high electrophilicity. Quantum chemical methods can be employed to estimate the electrophilicity of small molecules, a method for establishing electrophilicity index was suggested using density functional methods.  The mechanism based inhibition originating from isoniazide, paracetamol, glitazones, etc. was studied recently and the results will be included in this presentation.

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