Computational chemistry helps in prediction of toxic behavior of Nitrosamine for drug safety: Experts
Computational chemistry is today very much required for pharmaceutical compliance including prediction of toxic behaviour of nitrosamine for drug safety, according to experts.
Identification and determination of toxic behaviour of a molecule is one of the most difficult challenges faced in ensuring drug safety. Very extensive analyst techniques are available today to determine the structure, activity and toxicity of a molecule. However, besides being very challenging, these techniques are very expensive and can involve several years of detailed analytical studies.
Such evaluations usually are undertaken at later stages of product development due to the inability to anticipate or cost of testing being very high or inability to establish effective toxicological evaluation at an early stage. This is exposing large investments in research and development to great risk.
According to Dr Prabha Maheswaran, Asst general manager, Chromachemie Laboratory Pvt Ltd, “A large number of existing drugs are coming under regulatory scrutiny for determination of toxicological features, especially the ones like nitrosamines which are adding to the concerns of drug safety. Thus reliable cost effective means for predicting toxicological behavior of a molecule would be of great interest and of enormous benefit to the pharma industry and regulators.”
Computational chemistry techniques are the emerging tools that can be adapted and deployed to predict and identify the toxic behavior of a nitrosamine molecule. Alternative to animal testing , in silico approaches such as structure activity relationship (SAR) can help in prioritizing lab tests, preclinical and clinical studies integrating identification of structural alerts – sub –structures responsible for certain toxic behavior. Computational methods can identify the association between SA to a certain pattern to chemical toxicity.
“Studies using in silico methods show that prediction of chemical absorption, distribution, metabolism, excretion and toxicity (ADMETox) profiles play a significant role in the discovery of new drugs. There are several computational software and servers that can be deployed for the drug discovery and environment risk assessment through in silico prediction of chemical ADMET properties,” Dr Maheswaran added.
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“We have used these modules integrating the same with in house developed modules to optimize several lead compounds and for determination of toxic behaviour of Nitrosamine,” Dr Maheswaran concluded.
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