Numerical investigation of polyethylene glycol polymer (PEG) and dithymoquinone (DTQ) interaction using molecular modeling

Abdoune, Yamina; Benguerba, Yacine; Benabid, Samira; Khither, Hanane; Sobhi, Widad; Benachour, Djafer

doi:10.1016/j.molliq.2018.11.105

Cited by 12 publications

(2 citation statements)

References 22 publications

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“…The prepared simulation box, treated as periodic structures were optimized in the MS Forcite module along with charge; use current to obtain the total potential energy of the equilibrium state. The “SMART” algorithm with 50,000 steps was used for geometry optimization 42 . The adsorption energy (E ads ) was calculated to achieve intermolecular interaction energy between polymer and POPC in the presence of water using Eq.…”

Section: Resultsmentioning

confidence: 99%

Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications

Gholivand

Mohammadpour

Ardebili

et al. 2022

Sci Rep

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The present study aimed to synthesis a proper scaffold consisting of hydroxylated polyphosphazene and polycaprolactone (PCL), focusing on its potential use in tissue engineering applications. The first grafting of PCL to poly(propylene glycol)phosphazene (PPGP) was performed via ROP of ε-caprolactone, whereas PPGP act as a multisite macroinitiator. The prepared poly(propylene glycol phosphazene)-graft-polycaprolactone (PPGP-g-PCL) were evaluated by essential tests, including NMR, FTIR, FESEM-EDS, TGA, DSC and contact angle measurement. The quantum calculations were performed to investigate molecular geometry and its energy, and HOMO and LUMO of PPGP-g-PCL in Materials Studio2017. MD simulations were applied to describe the interaction of the polymer on phospholipid membrane (POPC128b) in Material Studio2017. The C2C12 and L929 cells were used to probe the cell–surface interactions on synthetic polymers surfaces. Cells adhesion and proliferation onto scaffolds were evaluated using FESEM and MTT assay. In vitro analysis indicated enhanced cell adhesion, high proliferation rate, and excellent viability on scaffolds for both cell types. The polymer was further tested via intraperitoneal implantation in mice that showed no evidence of adverse inflammation and necrosis at the site of the scaffold implantation; in return, osteogenesis, new-formed bone and in vivo degradation of the scaffold were observed. Herein, in vitro and in vivo assessments confirm PPGP-g-PCL, as an appropriate scaffold for tissue engineering applications.

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Section: Resultsmentioning

confidence: 99%

Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications

Gholivand

Mohammadpour

Ardebili

et al. 2022

Sci Rep

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“…Energy Parameters of Different Unit Cells. The intermolecular interaction energy has an important effect on the aggregation capabilities and morphology of molecules 40. In containing π system coal macromolecular aggregates, intermolecular interactions mainly include aromatic π−π stacking, π−σ electrostatic interactions, Brønsted acid−base interactions, hydrogen bonding, metal coordination complexes, and interactions between cycloalkyl and alkyl groups 41.…”

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confidence: 99%

Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Lian

Qin

et al. 2020

ACS Omega

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Coal as an important fossil energy has been comprehensively studied in terms of its structure, reactivity, and application. However, there are few publications reported about the formation mechanism of coal. In order to explore the molecular mechanism of the formation of the dense medium component (DMC) aggregate, which is extracted from coal, the molecular model of the DMC scaffold (DMC-S) was constructed based on a number of X-ray photoelectron spectroscopy, 13 C NMR, and ultimate analysis. Then, DMC-S was further optimized, and the periodic boundary condition was added for molecular mechanics and molecular dynamics simulation. The DMC-S molecule model with a density of 1.05 g/cm 3 and a different number of unit cells was obtained after the aforementioned experiments and simulations. When the unit cell contained 12 DMC-S molecules, the absolute value of electrostatic energy significantly increased and the peripheral branch chains in DMC-S interlaced with each other, forming a compact aggregate. The density and macrosize calculated values are all slightly lower than the true relative values because the presence of minerals or small molecules was not included in the model construction. Despite some unavoidable defects, the comparison between the simulated and experimental results validates the DMC-S aggregate model and lays a solid foundation for an in-depth study of DMC and its reactivity.

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Molecular Modeling in Drug Delivery: Polymer Protective Coatings as Case Study

Bunker,

Kehrein

2024

Exploring Computational Pharmaceutics ‐ AI and Modeling in Pharma 4.0

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Numerical investigation of polyethylene glycol polymer (PEG) and dithymoquinone (DTQ) interaction using molecular modeling

Cited by 12 publications

References 22 publications

Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications

Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications

Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Molecular Modeling in Drug Delivery: Polymer Protective Coatings as Case Study

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