Electronic Structure Study of Clopidogrel-Clonidine Complex
DOI:
https://doi.org/10.70567/mc.v42.ocsid8233Keywords:
drug release, clopidogrel, clonidine, DFTAbstract
The drugs clopidogrel and clonidine are frequently used to treat cardiovascular diseases. Since these drugs are commonly administered in combination, it is important to exam their molecular interactions. Therefore, chemical parameters were calculated using Gaussian 09 software. The study was complemented by infrared (IR) spectra, NBO charges, molecular electrostatic potential (MEP) map, and total density of states (TDOS) plots. The results of the NBO, MEP, and TDOS analysis predict a physical-like bond between the drugs. The lowest energy for the clopidogrel-clonidine interaction is achieved through the formation of four hydrogen bonds observed in the IR spectrum. Hydrogen bonds play a crucial role in controlled drug release, allowing moderate and reversible adsorption, facilitating drug release into the biological environment. The IR spectrum, on the other hand, supports the absence of drug degradation, confirming the preservation of the individual active pharmaceutical ingredient.
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