Investigation of the interaction of amphetamine drug with Zn12O12 nanocage: a quantum chemical study

Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents

“…The E b of AMP with IND has decreased from −9.29 to −12.35 kcal mol −1 when bound to ALA while the E b of AMP with DFO has decreased from −7.98 to −10.65 kcal mol −1 . These binding energies as well as the DG and DH values are in agreement with literature on potential sensors to detect AMP 22,24,26,64,66.…”

“…These binding energies as well as the Δ G and Δ H values are in agreement with literature on potential sensors to detect AMP. 22,24,26,64,66…”

“…These binding energies are similar to those of AMP binding to other potential drugs in literature. 22,64…”

“…These binding energies are similar to those of AMP binding to other potential drugs in literature. 22,64 Subsequently, we computed the excited state properties of these binding structures using the TD-DFT method. The UV-vis spectra simulated show that the absorption peaks of AMP binding to IND show shis of more than 5 nm.…”

“…The relative stabilities of each conformer are in agreement with those presented by Brause et al 35 and Bruni et al 36 The most stable conformer of AMP is in agreement with the experimental solid-state structure 36 and hence, was used for further computations like in similar studies whereby the authors investigated the interaction of AMP with potential sensors. 22,24,26,63,64 Subsequently, we used the optimised geometries of AMP, ALA, IND and DFO to generate their respective molecular electrostatic potential surface (MEP) maps. These maps as shown in Fig.…”