Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery

Abstract

In the current work, a new type of micelle is designed that has active connectivity in respond to exterior stimulus and the desired water solubility. Two end-ornamented homopolymers, polystyrene-beta-cyclodextrin (PS-β-CD) and polyethylene oxide-ferrocene (PE-FE), can aggregate as a supramolecular micelle (PS-β-CD/PE-FE) by the guest–host interactions. Our results showed that the Lennard–Jones and hydrophobic interactions are the main powerful forces for the micelle formation process. It was found that the electrical field plays a role as a driving force in the reversible assembly-disassembly of the micellar system. Moreover, for the first time, we examined the PS-β-CD/PE-FE micelle interaction as a drug delivery system with anastrozole (ANS) and mitomycin C (MIC) anti-cancer drugs. The investigation of the total energy between PS-β-CD/PE-FE micelle and drugs predicts the drug adsorption process as favorable (Etotal = − 638.67 and − 259.80 kJ/mol for the Micelle@ANS and Micelle@MIC complexes, respectively). Our results offer a deep understanding of the micelle formation process, the electrical field-respond, and drug adsorption behaviors of the micelle. This simulation study has been accomplished by employing classical molecular dynamics calculation.

Significantly enhanced performance for phenol compounds removal by MOF-5 nano-composite via its surface modification

“…All bond lengths are fixed with the LINCS (linear constraint solver) algorithm 43 . The leap-frog method with a time step of 2 fs is utilized to integrate Newton's equations of motion 44 . The cut-off distance for van der Waals (vdW) interactions is considered at 1.4 nm.…”

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

“…In 2023, Razavi et al applied AAMD and used different analyses of the MD trajectory, such as center-of-mass (COM) distance, solvent-accessible surface area (SASA), radial distribution function (RDF), and amount of hydrogen bonds (HB), to understand the self-assembly and adsorption capacity of a supramolecular micelle. [62] The host-guest interaction of two end-capped homopolymers, polystyrene-β-cyclodextrin (PS-β-CD) and polyethylene oxide-ferrocene (PE-FE), forms a block copolymer (PS-β-CD/PE-FE) that can aggregate to form the supramolecular micelles. The authors have used the abovementioned trajectory analysis, as well as energetic parameters, to understand (i) the formation, (ii) electric field (EF) response, and (iii) drug delivery capacity of this supramolecular micelle.…”

“…In 2023, Razavi et al. applied AAMD and used different analyses of the MD trajectory, such as center‐of‐mass (COM) distance, solvent‐accessible surface area (SASA), radial distribution function (RDF), and amount of hydrogen bonds (HB), to understand the self‐assembly and adsorption capacity of a supramolecular micelle [62] . The host‐guest interaction of two end‐capped homopolymers, polystyrene‐ β ‐cyclodextrin (PS‐ β ‐CD) and polyethylene oxide‐ferrocene (PE‐FE), forms a block copolymer (PS‐ β ‐CD/PE‐FE) that can aggregate to form the supramolecular micelles.…”