Work

Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations

Year: 2024

Type: article

Abstract: = 5.17). Furthermore, we have established the formula for computing molecular nanodescriptors for liposomes, based on constituent lipids' molar fractions. Through the correlation matrix and principal component analysis (PCA), we have identified two key structural features affecting liposomes' zeta potential: hydrophilic-lipophilic balance (HLB) and enthalpy of formation. Lower HLB values, indicating a more lipophilic nature, are associated with a higher zeta potential, and thus stability. Higher enthalpy of formation reflects reduced zeta potential and decreased stability of liposomes. We have demonstrated that the nano-QSPR approach allows for a better understanding of how the composition and molecular structure of liposomes affect their zeta potential, filling a gap in ZP nano-QSPR modeling methodologies for nanomaterials (NMs). The proposed proof-of-concept study is the first step in developing a comprehensive and computationally based system for predicting the physicochemical properties of liposomes as one of the most important drug nano-vehicles.

Source: Computational and Structural Biotechnology Journal

DOI: 10.1016/j.csbj.2024.01.012

Authors: Kamila Jarzynska, Agnieszka Gajewicz-Skretna, Krzesimir Ciura, Tomasz Puzyn

Institutions: University of Gdańsk, Gdańsk Medical University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,230

Funders: Narodowe Centrum Nauki, Narodowym Centrum Nauki