Aluminium phosphide (AlP) nanocage as a potential sensor for volatile organic compounds: A DFT study.

The efficacy of aluminium phosphide (AlP) nanocage toward sensing methanol (MeOH) and ethanol (EtOH) volatile organic compounds (VOCs) was herein thoroughly elucidated utilizing various density functional theory (DFT) computations. In this perspective, MeOH⋯ and EtOH⋯AlP complexes were investigated within all plausible configurations. According to the energetic features, the EtOH⋯AlP complexes exhibited larger negative values of adsorption and interaction energies with values up to -27.

On the Use of Graphene Nanosheets for Drug Delivery: A Case Study of Cisplatin and Some of Its Analogs.

Graphene (GN) nanosheets have been widely exploited in biomedical applications as potential nanocarriers for various drugs due to their distinct physical and chemical properties. In this regard, the adsorption behavior of cisplatin (PtCl) and some of its analogs on a GN nanosheet was investigated in perpendicular and parallel configurations by using density functional theory (DFT). According to the findings, the most significant negative adsorption energies () within the PtX⋯GN complexes (where X = Cl, Br, and I) were observed for the parallel configuration, with values up to -25.

Adsorption of Favipiravir on pristine graphene nanosheets as a drug delivery system: a DFT study.

The efficiency of pristine graphene (GN) in the delivery process of the Favipiravir (FPV) anti-COVID-19 drug was herein revealed within the FPV⋯GN complexes in perpendicular and parallel configurations in terms of the density functional theory (DFT) method. Adsorption energy findings unveiled that the parallel configuration of FPV⋯GN complexes showed higher desirability than the perpendicular one, giving adsorption energy up to -15.95 kcal mol.