Abstract
Evaluation of relationships between molecular modeling structural parameters and high-performance liquid chromatography (HPLC) retention data of 11 cardiovascular system drugs by principal component analysis (PCA) in relation to their pharmacological activity was performed. The six retention data parameters were determined on three different HPLC columns (Nucleosil C18 AB with octadecylsilica stationary phase, IAM PC C10/C3 with chemically bounded phosphatidylcholine, and Nucleosil 100-5 OH with chemically bounded propanodiole), and using isocratically acetonitrile: Britton-Robinson buffer as the mobile phase. Additionally, molecular modeling studies were performed with the use of HyperChem software and MM+ molecular mechanics with the semi-empirical AM1 method deriving 20 structural descriptors. Factor analysis obtained with the use of various sets of parameters: structural parameters, HPLC retention data, and all 26 considered parameters, led to the extraction of two main factors. The first principal component (factor 1) accounted for 44–57% of the variance in the data. The second principal component (factor 2) explained 29–33% of data variance. Moreover, the total data variance explained by the first two factors was at the level of 73–90%. More importantly, the PCA analysis of the HPLC retention data and structural parameters allows the segregation of circulatory system drugs according to their pharmacological (cardiovascular) properties as shown by the distribution of the individual drugs on the plane determined by the two principal components (factors 1 and 2).
Highlights
The cardiovascular system, which distributes blood and provides the nutrients the system needs to keep the heart pumping, is a closed system, The main components of this system are the heart, the blood, and the blood vessels [1].Cardiovascular pharmaceutical agents are divided in groups of drugs such as antiarrhythmic agents, ACE inhibitors, angiotensin II receptor antagonists, beta blocker, calcium channel blocker, and drugs with blood vassels activity [1,2,3]
In the set of structural parameters, the first factor accounted for 46% of the data variance and the second one for 29%
In the set of high-performance liquid chromatography (HPLC) retention data and all 26 analyzed parameters, the first factor accounted for 57% and 44% of the data variance, respectively, and second one for 33% and 29%, respectively
Summary
Cardiovascular (cardiac) pharmaceutical agents are divided in groups of drugs such as antiarrhythmic agents, ACE inhibitors, angiotensin II receptor antagonists, beta blocker, calcium channel blocker, and drugs with blood vassels activity [1,2,3]. There are five main classes of antiarrhythmic agents proposed by Vaughan Williams (VW): class I agents interfere with the sodium (Na+) channel, divided into subclass Ia-c (drugs such as dispyramide, quinidine, phenytoine, propaphenone, etc.), class II consists of anti-sympathetic nervous system agents with most agents in this class functioning as beta blockers (e.g., metopropolol, etc.), class III agents affect potassium (K+) efflux (e.g., amidarone, sotalol, etc.), class IV agents affect calcium (Ca2+) channels (e.g., diltiazem, verapamil, etc.), and class V agents work by other or unknown mechanisms (drugs such as adenosine, digoxin, etc.). The calcium channel blockers (CCBs) are a class of drugs and natural substances (compounds such as amlodipine, verapamil, diltiazem, etc.) that disrupt the calcium (Ca2+)
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