Adsorption of the drug bempedoic acid over different 2D/3D nanosurfaces and enhancement of Raman activity enabling ultrasensitive detection: First principle analysis.

The nanocluster-based drug delivery system is of much importance, now days. This manuscript studies the interaction of pristine/substituted/doped GQDs, fullerene, helicene and CNT with bempedoic acid, which is an effective alternative of statins in the treatment of hypercholesteremia. The adsorption energies are calculated at B3LYP-D3/6-311G+(2d,p) level in order to study the adsorption of bempedoic acid over the surfaces of the nanoclusters incorporating Grimme's dispersion correction. Surface enhanced Raman scattering (SERS), which is a sound approach to vibrational spectroscopy, is used in order to detect bempedoic acid. All the studies signify that bempedoic acid can be detected with these nanoclusters and the negative adsorption energies advocate for the possible use of these nanoclusters as effective drug delivery system in case of bempedoic acid. Adsorption energy of bempedoic acid over helicene was found to be the most negative among the mentioned nanocluster systems, while adsorption on the surface of CNT was found to be the least negative.