Theoretical study of chlorpromazine Drug and its metabolites: DFT calculation and QSAR toolbox investigation
Keywords:
chlorpromazine, metabolites, DFT, QSAR ModelAbstract
Introduction: Pharmaceutical compounds are among the most important products for the treatment and prevention of various problems. However, their excess or incompatibility with other compounds can harm human health. These compounds include, in particular, psychological and neurological effects, which have recently become widely used to treat schizophrenia and behavioraldisorders.
Methods: This work aims to study chlorpromazine, a pharmaceutical compound used as an antipsychotic in psychological and neurological conditions, as well as its characteristics, chemical and biological properties, and interactions with other compounds. The drug and its metabolites induce the human body to avoid them, as well as the resulting hot flashes. This theoretical study was carried out using molecular modelling with Gaussian program. Density functional theory (DFT) was used to identify the geometric, energetic, and reactivity properties of the systems studied. To study the biological activity and toxicity of our compounds, we used the QSAR-Toxtree program.
Results: Our results allowed us to determine the most biologically active compound and conclude that the resulting compounds are likely to produce more or less toxic compounds. In light of these results, it can be stated that: the compound chlorpromazine is more biologically stable compared to its metabolites, which confirms that it is an active substance in medical applications. In general, we found that all the compounds studied have chemical and biological activity and are combined with each other in the resulting potential toxicity.
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