Haloperidol and Quetiapine
In modern medicine, there are two main groups of antipsychotic medicine such as, conventional antipsychotics (1st generation antipsychotics) and atypical antipsychotics (2nd generation antipsychotics).
Haloperidol is a conventional antipsychotic which is used to treat schizophrenia and some other forms of psychosis. Haloperidol was developed in the late 1950s by company Janssen, and approved by the U.S. Food and Drug Administration (FDA) in 1967. (David A. Williams ) Haldol is original brand name of haloperidol, which now produced under multiple trade names as patent protection has expired. Haloperidol is a derivative of butyrophenone and acts by blocking the effects of dopamine, a chemical in the brain that affects …show more content…
The first QSAR research was based on Mold2, PaDEL and Pubchem 2D fingerprint descriptors and was done on the CypRules Server . In this simulation, molecules were represented in the machine-readable format SDF. According to simulation results metabolizing inhibition for Haloperidol and Quetiapine should occur via binding with isoform CYP2D6 as this one bases with aromatic groups 5–7A which are removed from the basic center. However, in vitro studies on quetiapine showed that isozyme CYP2D6 played a minor role in the metabolism as CYP3A4 contributed 89% to the overall metabolism (Hasselstrøm J ). The same results from in-vitro study were found for haloperidol (Kudo S ).
In order to verify the first simulation it was decided to focus on several aspects of QSAR modeling for human cytochrome P450. The research was accomplished in the OCHEM platform All the descriptors, datasets and models which were used are publicly available. The OCHEM platform based on two parts – the experimental databases and the QSAR framework, so it is easy to make manipulations in it, upload and download different QSAR data. Interestingly, but the simulation in the OCHEM provided the same results on metabolizing inhibition of CYP2D6 isoform for
In modern medicine, there are two main groups of antipsychotic medicine such as, conventional antipsychotics (1st generation antipsychotics) and atypical antipsychotics (2nd generation antipsychotics).
Haloperidol is a conventional antipsychotic which is used to treat schizophrenia and some other forms of psychosis. Haloperidol was developed in the late 1950s by company Janssen, and approved by the U.S. Food and Drug Administration (FDA) in 1967. (David A. Williams ) Haldol is original brand name of haloperidol, which now produced under multiple trade names as patent protection has expired. Haloperidol is a derivative of butyrophenone and acts by blocking the effects of dopamine, a chemical in the brain that affects …show more content…
The first QSAR research was based on Mold2, PaDEL and Pubchem 2D fingerprint descriptors and was done on the CypRules Server . In this simulation, molecules were represented in the machine-readable format SDF. According to simulation results metabolizing inhibition for Haloperidol and Quetiapine should occur via binding with isoform CYP2D6 as this one bases with aromatic groups 5–7A which are removed from the basic center. However, in vitro studies on quetiapine showed that isozyme CYP2D6 played a minor role in the metabolism as CYP3A4 contributed 89% to the overall metabolism (Hasselstrøm J ). The same results from in-vitro study were found for haloperidol (Kudo S ).
In order to verify the first simulation it was decided to focus on several aspects of QSAR modeling for human cytochrome P450. The research was accomplished in the OCHEM platform All the descriptors, datasets and models which were used are publicly available. The OCHEM platform based on two parts – the experimental databases and the QSAR framework, so it is easy to make manipulations in it, upload and download different QSAR data. Interestingly, but the simulation in the OCHEM provided the same results on metabolizing inhibition of CYP2D6 isoform for