Beryllium oxide (Be12O12) as a nanocarrier for cisplatin anticancer drug and some of its analogs: A DFT investigation

•Adsorption of cisplatin over beryllium oxide nanocarrier was investigated using DFT calculations.•ESP and FMOs maps indicated the electronic nature of the studied systems.•QTAIM and NCI analyses characterized the favorable nature of the adsorption process.•The occurrence of the cisPtX2 adsorption was supported by IR and Raman spectra.•TDOS and PDOS plots demonstrated the occurrence of the cisPtX2 adsorption process. The potential of beryllium oxide (Be12O12) nanocarrier to adsorb Cisplatin (cisPtCl2) anticancer drug and some of its analogs (cisPtBr2 and cisPtI2) was comparatively investigated by means of DFT calculations. In the quest for a favorable adsorption process, the interactions within cisPtX2∙∙∙Be12O12 complexes were studied via various orientations. In terms of energy outcomes, significant interaction (Eint) and adsorption (Eads) energies were obtained with values elevated to –44.23 and –24.60 kcal/mol, respectively, for cisPtCl2∙∙∙Be12O12 complex within configuration A. In particular, the optimized cisPtCl2∙∙∙Be12O12 complexes showed more substantial values than other counterparts. From SAPT analysis, electrostatic forces dominated the instances of adsorption with Eelst up to the value of –71.92 kcal/mol for cisPtCl2∙∙∙Be12O12 complex within configuration A. FMOs illustrated the occurrence of the cisPtX2∙∙∙Be12O12 adsorption process through the redistribution of molecular orbitals of Be12O12 after the cisPtX2 adsorption. Further, changes in EHOMO, ELUMO, and the related parameters of Be12O12 were observed subsequent to the cisPtX2 adsorption. Following the adsorption of cisPtX2 over Be12O12, diminution in η and enhancement in S values of Be12O12 was observed. According to thermodynamic features, the nature of the adsorption process within all cisPtX2∙∙∙Be12O12 complexes was confirmed to be spontaneous and exothermic. Besides, QTAIM and NCI analyses exposed the occurrence and nature of the considered adsorption process. Significant recovery time values for all studied configurations were elucidated. The obtained data affirmed the promising application of the Be12O12 nanocarrier in drug delivery processes, particularly for anticancer drugs. [Display omitted]