Search

This study delves into the interaction between benzodiazepine (BZD) drugs and 2-hydroxypropyl-β-cyclodextrin (2HPβCD), a cyclodextrin (CD) known to improve drug delivery and enhance therapeutic outcomes. We find that the 2HPβCD's atoms become more rigid in the presence of chlordiazepoxide (CDP), clonazepam (CLZ), and diazepam (DZM), whereas they become more flexible in the presence of nordazepam (NDM) and nitrazepam (NZP). We also investigated the structure of 2HPβCD and found that loading these drugs increases both the area and volume of the 2HPβCD cavity, making it more suitable for drug delivery. Moreover, this research found that all drugs exhibited negative values for the binding free energy, indicating thermodynamic favorability and improved solubility. The binding free energy order of the BZDs was consistent in both molecular dynamics and Monte Carlo methods, with CDP and DZM having the highest affinity for binding. We also analyzed the contribution of different interaction energies in binding between the carrier and the drugs and found that Van der Waals energy is the primary component. Our results indicate that the number of hydrogen bonds between 2HPβCD/water slightly decreases in the presence of BZDs, but the hydrogen bond's quality remains constant. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

In this study, the polyol reduction process is applied to synthesize the platinum nanoparticles using polyethylene glycol (PEG) as a complexing/reducing agent and polyvinylpyrrolidone (PVP) as a stabilizer. The platinum nanoparticles were characterized by TEM, XRD, EDX, FT-IR, and UV–Vis spectroscopy indicating the formation of polydisperse faceted Pt nanoparticles. By binding PVP to (200) facets of platinum nanoparticles compared with (111) facets, it played a vital role in controlling the morphology of platinum nanocrystallines. Meanwhile, the (111) surfaces were used for reactions. Due to their nanocrystalline nature, the so-obtained platinum nanoparticles displayed different faceted shapes, including faceted and quasi-spherical morphologies. The molecular dynamics simulations were applied for coadsorption of PEG and PVP on PtCl4 (111), and K2PtCl6 (111) surfaces in Material Studio 2017 using the Forcite module. The results showed that coadsorption of PEG and PVP on PtCl4 (111) was higher than coadsorption of PEG and PVP on K2PtCl6 (111). [ABSTRACT FROM AUTHOR]