Novel pH-responsive nanohybrid for simultaneous delivery of doxorubicin and paclitaxel: an in-silico insight

Abstract

Background The distribution of drugs could not be controlled in the conventional delivery systems. This has led to the developing of a specific nanoparticle-based delivery system, called smart drug delivery systems. In cancer therapy, innovative biocompatible nanocarriers have received much attention for various ranges of anti-cancer drugs. In this work, the effect of an interesting and novel copolymer named "dimethyl acrylamide-trimethyl chitosan" was investigated on delivery of paclitaxel and doxorubicin applying carboxylated fullerene nanohybrid. The current study was run via molecular dynamics simulation and quantum calculations based on the acidic pH differences between cancerous microenvironment and normal tissues. Furthermore, hydrogen bonds, radius of gyration, and nanoparticle interaction energies were studied here. Stimulatingly, a simultaneous pH and temperature-responsive system were proposed for paclitaxel and doxorubicin for a co-polymer. A pH-responsive and thermal responsive copolymer were utilized based on trimethyl chitosan and dimethyl acrylamide, respectively. In such a dualistic approach, co-polymer makes an excellent system to possess two simultaneous properties in one bio-polymer. Results The simulation results proposed dramatic and indisputable effects of the copolymer in the release of drugs in cancerous tissues, as well as increased biocompatibility and drug uptake in healthy tissues. Repeated simulations of a similar article performed for the validation test. The results are very close to those of the reference paper. Conclusions Overall, conjugated modified fullerene and dimethyl acrylamide-trimethyl chitosan (DMAA-TMC) as nanohybrid can be an appropriate proposition for drug loading, drug delivery, and drug release on dual responsive smart drug delivery system.

Metal-Organic Frameworks (MOFs); A Promising Approach to Combat SARS-CoV-2

“…The structure of these complexes is available at https://www.rcsb.org. In the rst part, seven coarse-grained and all-atom simulations and four docking simulations have been performed 40 . On the other hand, three all-atom simulations and three coarse-grained simulations have been performed for spike protein and MOFs.…”

Metal–Organic Frameworks for Cisplatin Delivery to Cancer Cells: A Molecular Dynamics Simulation

“…R g represents the root mean square of the nanoparticle’s distance from the center of mass, or center of gravity. , It serves as a measure of the compactness and stability of structures in simulations. Thus, a smaller radius of the drug and nanocarriers’ spheres means better adsorption, stability, compactivity, and higher interactions between the nanocarrier and the drug. − Figure illustrates the R g diagram of groups including cisplatin and MOFs at pH 7.4, 6.4, and 5.4, considering R g at different simulation times of the drug and nanocarriers as a hypothetical sphere with a variable radius.…”

“…Thus, a smaller radius of the drug and nanocarriers’ spheres means better adsorption, stability, compactivity, and higher interactions between the nanocarrier and the drug. 54 − 56 Figure 4 illustrates the R g diagram of groups including cisplatin and MOFs at pH 7.4, 6.4, and 5.4, considering R g at different simulation times of the drug and nanocarriers as a hypothetical sphere with a variable radius.…”

A computational study of metal–organic frameworks (MOFs) as potential nanostructures to combat SARS-CoV-2

“…The structure of these complexes is available at https://www.rcsb.org . In the first part, seven coarse-grained and all-atom simulations and four docking simulations have been performed 38 . On the other hand, three all-atom simulations and three coarse-grained simulations have been performed for spike protein and MOFs.…”