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J Mol Model ; 26(10): 269, 2020 Sep 14.
Article in English | MEDLINE | ID: mdl-32929576

ABSTRACT

Phosphorene ability for delivery of mercaptopurine and fluorouracil was investigated by the density functional theory (DFT) method. However, the effects of Na, Ca, and Fe as dopants on phosphorene electronic properties such as HOMO and LUMO energies, density of states, chemical potential, electrophilicity index, softness, hardness, and its ability for drug delivery were studied. Natural bond orbital (NBO) analysis was performed. Our findings indicate that metallic dopants can improve the ability of phosphorene. Calcium-doped phosphorene has the greatest adsorption energy.


Subject(s)
Calcium/chemistry , Drug Carriers/chemistry , Fluorouracil/administration & dosage , Iron/chemistry , Mercaptopurine/administration & dosage , Phosphoranes/chemistry , Sodium/chemistry , Antineoplastic Agents/administration & dosage , Drug Delivery Systems , Fluorouracil/chemistry , Mercaptopurine/chemistry , Models, Molecular , Molecular Conformation , Molecular Structure
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