DFT exploration of drug-carrier complex formations along with the combination of Cycloserine (Seromycin) drug and an iron-decorated fullerene

Abstract

This work was focused on the exploration of drug-carrier complexes formation along with the combination of Cycloserine (Seromycin); so called CYS, drug and an iron-doped fullerene (FUL) with the formula C₁₉Fe for engineering a potential drug delivery platform based on density functional theory (DFT) assessments. CYS is an antibiotic with a wide spectrum of applications, in which its enhancement is crucial for approaching efficient medications. To this point, DFT calculations were preformed to study interactions of CYS and FUL along with the formation of CYS@FUL complexes for exploring a suitable carrier for this well-known drug. Accordingly, structural and electronic features were evaluated for the formations of CYS@FUL complexes, in which strengths of adsorptions were obtained within meaningful values from -20 to -39 kcal/mol for four configurations. The existences of O..Fe, N…Fe, C…Fe, O…C, and H…C interactions were found for the formation of CYS@FUL complexes. Moreover, the electronic features indicated the distinguishability of combination and also a managing role of FUL for the future behaviors of adsorbed CYS counterpart. As a consequence, a potential drug delivery platform was proposed by the formation of CYS@FUL complexes using the carrier role of FUL towards the CYS antibiotic drug.