Document Type : Original Article

Authors

• Laleh Khorshidi ¹
• Davood Farmanzadeh ¹
• Sima Esmailpour ²

¹ Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

² Faculty of Chemistry, Shahrood University of Technology, Shahrood, Iran

Abstract

Letrozoles are a group of organic compounds that have anticancer properties in gynecological diseases, including breast and ovarian cancer. The drug acts by inhibiting the aromatase enzyme, reducing estrogen levels, and thereby reducing tumor growth. Considerable efforts have also been made in developing new methods for precisely delivering drugs to specific target sites. As a result, there is a pressing need to administer precise doses of drugs directly to the desired site for an appropriate period of time. PLGA (poly(lactic-co-glycolic) acid) is a biodegradable copolymer commonly used in drug delivery. This copolymer is composed of X and Y monomers, which affect its physical and chemical properties. Using density functional theory (DFT) calculations, the structural, electronic, and thermodynamic properties of the interaction of LET with PLGA monomers were investigated. The interaction of letrozole with PLGA monomers was investigated in two covalent and non-covalent states. The results showed that the degree of interaction depends on the number of monomers and their position, the attachment or not of ethylene glycol, and the site of drug attachment to the structures, such that in some cases the covalent interaction is more significant and in some other cases the non-covalent interaction is more significant.

Graphical Abstract

Keywords

• Letrozole
• anticancer
• PLGA (poly(lactic-co-glycolic) acid)
• drug delivery
• Monomers
• Density Functional Theory