Work

Molecular dynamics investigation of temozolomide encapsulation and controlled release from PLGA carriers

Year: 2026

Type: article

Abstract: Controlled drug delivery remains a key challenge in the treatment of brain cancer. In this study, the encapsulation and release behavior of the anticancer drug temozolomide (TMZ) in poly(lactic-co-glycolic acid) (PLGA) carriers are investigated using molecular dynamics simulations. Key structural and energetic parameters, including mixing energy, hydrogen bonding, and TMZ mobility, are analyzed at loading levels ranging from 10 to 40 wt% of TMZ. The results revealed that increasing TMZ concentration enhanced PLGA-TMZ interactions and resulted in a more compact carrier structures. A loading ratio of 30 wt% of TMZ was identified as providing the optimal balance between stability and release, characterized by favorable hydrogen bonding and mixing energy. The overall drug release rate from the optimal carrier was determined to be 0.0005 ng/s. Furthermore, water infiltration into the polymer matrix, measured at 0.00011 ng/s, was found to cause swelling and create diffusion pathways, which was identified as the dominant release mechanism.

Source: Scientific Reports

DOI: 10.1038/s41598-026-44054-x

Authors: Zinat Mostafavi, Mahmoud Rahmati, Amir Ehsan Feili Monfared

Institution: Graduate University of Advanced Technology

Language: English

Topic: Nanoparticle-Based Drug Delivery

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $2,690