Zinc-cystine bio-MOF coated with folic acid-modified chitosan nanogel for targeted pH/glutathione dual-responsive drug delivery.

Here, a zinc-cystine (Zn-cys) biological-metal-organic framework (bio-MOF) coated with folic acid-modified chitosan (FC) nanogel, was developed for pH/glutathione dual-responsive delivery of doxorubicin (DOX). In vitro drug release demonstrated a superior cumulative DOX release (83.5 %) at pH 5.

In situ fast gelling modified polyvinyl alcohol/polyethylene glycol hybrid hydrogels incorporating doxorubicin-loaded chitosan/AuNPs nanogels for localized treatment of breast cancer.

Integrating in situ gelling hydrogels with nanoparticles can improve therapeutic efficacy in localized breast cancer treatment. In this research, the novel in situ gelling hydrogels based on thiolated polyvinyl alcohol/polyethylene glycol diacrylate (TPVA/PEGDA) embedded with doxorubicin (DOX) loaded chitosan/gold nanoparticles (CS/AuNPs) nanogels were developed via thiol-ene reaction in the absence of any additives at room temperature within several seconds. The physico/chemical properties of the hydrogels and NPs were investigated via FT-IR, UV-vis, XRD, SEM, and DLS.

Assessment of dynamic removal mechanism of non-steroidal anti-inflammatory biomolecules in the aqueous environments by a novel covalent organic framework.

Covalent Organic Frameworks (COFs) are a new class of highly porous crystalline substances which have demonstrated excellent potential as novel adsorbents for efficient depollution of pharmaceutical compounds from wastewater. Herein, the molecular mechanism involved in the removal process of non-steroidal anti-inflammatory drug residues, Ibuprofen (IBP) and Naproxen (NPX), from polluted water by an emerging novel COF functionalized with vinyl groups (COF-V), is evaluated through molecular dynamics (MD) simulations under various external electric fields (EFs). MD analyses show that COF-V is efficient in drug loading capacity of % 100 with total interaction energy value of -519.

Thiolated gellan gum/polyethylene glycol diacrylate hydrogels containing timolol maleate-loaded chitosan nanoparticles for ophthalmic delivery.

The combination of hydrogels with nanoformulations can significantly enhance the delivery and effectiveness of drugs in ophthalmic drug delivery systems. In the current study, the polyethylene glycol diacrylate (PEGDA)/thiolated gellan gum (GGSH) hydrogels based on GGSH and PEGDA were prepared via thiol-ene reaction using Irgacure 2959 as a photoinitiator. To this end, the modification of GG was achieved by esterification of the hydroxyl groups of GG with the carboxyl group of mercaptopropionic acid with a free thiol amount of 95.

Atomistic understanding on desalination performance of pristine graphenylene nanosheet membrane at high applied pressures.

Molecular dynamics (MD) simulations are conducted to assess pristine graphenylene membranes' effectiveness in seawater desalination, explicitly focusing on their salt rejection and water permeability capabilities. This study investigates the potential of the graphenylene for separation of the Na as monovalent cation, in order to evaluate its further application for separation of the other type of contaminants. To this end, the pristine graphenylene nanosheet is introduced into the simulation box which included the water molecules, sodium and chlorine ions.

Atomistic understanding of TiC MXene membrane performance for separation of nitrate ions from aqueous solutions.

Water desalination, which is a reliable method for providing drinking water and a suitable solution, as well as the membrane filtration method in wastewater treatment, has increased significantly in recent years. In this research, the separation of nitrite and nitrate ions from aqueous solutions was done using the MXene membrane of the TiC type using molecular dynamics simulation. In this study, various parameters, such as pore size MXene structure, characteristics of cavities, applied pressure, and flux were investigated.

Understanding the performance of RHO type zeolite membrane for CH/N separation based on molecular dynamics and deep neural network methods.

This study shows a molecular dynamics (MD) simulation study on the performance of the RHO zeolite membrane for separating nitrogen from methane/nitrogen gas mixtures. The contamination of natural gas, predominantly composed of methane, with nitrogen diminishes its value. Zeolite membranes offer promising prospects for gas separation due to their stability, rigid pore structure, and molecular sieving properties.

Highly efficient helium purification through a dual-membrane system: insights from molecular dynamics simulations.

Almost all helium is resourced from natural gas reservoirs. Hence, it is essential to develop new efficient technologies to recover helium from natural gas. In this work, we propose a novel dual membrane system, consisting of CN (M1) and graphdiyne (M2) membranes, to separate and purify helium from a ternary gas mixture of He/N/CH.

A comparative study on penetration mechanisms of drug-loaded carbon and boron nitride nanotubes through biological membranes by steered molecular dynamics simulations.

Understanding the mechanism by which nanotubes penetrate cell membranes is challenging from multiple perspectives. As a drug delivery system, boron nitride nanotubes (BNNTs) have a similar structure to carbon nanotubes but with B-N bonds instead of C-C bonds. Through a remarkable series of direct and indirect observations within specific cells, these nanotubes are popularly attributed as superior penetrant into cell membrane.

In situ forming alginate/gelatin hybrid hydrogels containing doxorubicin loaded chitosan/AuNPs nanogels for the local therapy of breast cancer.

In this study, pH-sensitive in situ gelling hydrogels based on oxidized alginate and gelatin-containing doxorubicin (DOX) loaded chitosan/gold nanoparticles (CS/AuNPs) nanogels were fabricated via Schiff-base bond formation. The obtained CS/AuNPs nanogels indicated a size distribution of about 209 nm with a zeta potential of +19.2 mV and an encapsulation efficiency of around 72.

Understanding the performance of graphdiyne membrane for the separation of nitrate ions from aqueous solution at the atomistic scale.

A molecular dynamics simulation study is conducted to investigate the capability of the pristine graphdiyne nanosheet for nitrate ion separation from water. The removal of nitrate ion contaminants from water is of critical importance as it represents an environmental hazard. The graphdiyne is a carbon-based membrane with pore density of 2.

Efficient separation of He/CH mixture by functionalized graphenylene membranes: A theoretical study.

In this work, we prepared two types of functionalized pore on pristine graphenylene membrane to study and compare the He/CH separation performance employing molecular dynamics (MD) simulation. The gas molecules transport through the membranes was monitored during the simulations. The results indicated that methane molecules cannot pass through the membranes under applied conditions, while helium molecules simply penetrate through, which verifies the ultrahigh selectivity of helium over methane molecules.

Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations.

Carbon-based nanosheet membranes with functionalized pores have great potential as water treatment membranes. In this study, the separation of Hg and Cu as heavy metal ions from aqueous solutions using a functionalized γ-graphyne-1 nanosheet membrane is investigated by molecular dynamics simulations. The simulation systems consist of a γ-graphyne-1 nanosheet with -COOH or -NH functional groups on the edge of pores placed in an aqueous solution containing CuCl and HgCl.

Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane.

Desalination is an exciting technology to solve the global water problem. In recent years, the graphyne-based membranes have been paid much attention to water purification, because of their high resistance and efficiency, as well as low production cost. Herein, the molecular simulations were done to investigate the salt rejection from aqueous solution through the pristine graphdiyne (graphyne-2) nanosheet.

Methotrexate-conjugated chitosan-grafted pH- and thermo-responsive magnetic nanoparticles for targeted therapy of ovarian cancer.

Here, methotrexate (MTX)-conjugated multifunctional nanoparticles (NPs) were engineered based on chitosan (CS) for targeted delivery of erlotinib (ETB). First, CS was modified with sodium dodecyl sulfate and maleic anhydride to prepare a polymerizable organo-soluble precursor. N-Isopropylacrylamide (NIPAAm) and itaconic acid (IA) as thermo- and pH-responsive monomers were grafted onto CS by free radical polymerization.

Dual thermo-and pH-sensitive injectable hydrogels of chitosan/(poly(N-isopropylacrylamide-co-itaconic acid)) for doxorubicin delivery in breast cancer.

In this work, dual thermo- and pH-responsive hydrogels were developed and loaded with doxorubicin (DOX) with potential therapy of breast cancer. Hydrogels were engineered by blending synthesized poly(N-isopropylacrylamide-co-itaconic acid) (PNIAAm-co-IA) with chitosan (CS) through ionic crosslinking using glycerophosphate (GP). The synthesized copolymer and hydrogels were characterized by means of various techniques such as FT-IR, H NMR, scanning electron microscopy (SEM) and energy dispersive X-ray (EDX).

Chitosan-based multifunctional nanomedicines and theranostics for targeted therapy of cancer.

Nanotechnology as an emerging field has established inevitable impacts on nano-biomedicine and treatment of formidable diseases, inflammations, and malignancies. In this regard, substantial advances in the design of systems for delivery of therapeutic agents have emerged magnificent and innovative pathways in biomedical applications. Chitosan (CS) is derived via deacetylation of chitin as the second most abundant polysaccharide.

Stimuli-responsive chitosan-based nanocarriers for cancer therapy.

Stimuli-responsive nanocarriers offer unique advantages over the traditional drug delivery systems (DDSs) in terms of targeted drug delivery and on-demand release of cargo drug molecules. Of these, chitosan (CS)-based DDSs offer several advantages such as high compatibility with biological settings. In this study, we surveyed the literature in terms of the stimuli-responsive nanocarriers and discussed the most recent advancements in terms of CS-based nanosystems and their applications in cancer therapy and diagnosis.

Thermoresponsive graphene oxide - starch micro/nanohydrogel composite as biocompatible drug delivery system.

Stimuli-responsive hydrogels, which indicate a significant response to the environmental change (e.g., pH, temperature, light, …), have potential applications for tissue engineering, drug delivery systems, cell therapy, artificial muscles, biosensors, etc.

Thermo-sensitive chitosan copolymer-gold hybrid nanoparticles as a nanocarrier for delivery of erlotinib.

Here, using (poly(N-isopropylacrylamide)-co-oleic acid)-g-chitosan ((PNIPAAm-co-OA)-g-CS), CS copolymer-gold hybrid nanoparticles (CGH NPs) were synthesized by autoreduction of auric cations (HAuCl) in aqueous solution in the absence of any other reducing agent. The engineered thermo-sensitive CS copolymer with free amino groups could reduce auric cations and stabilized the resultant NPs. CGH NPs were prepared using different concentrations of CS copolymer (0.

Folate-conjugated thermosensitive O-maleoyl modified chitosan micellar nanoparticles for targeted delivery of erlotinib.

In the present work, new self-assembled nanoparticles (NPs) were engineered using biocompatible and biodegradable natural polymer, chitosan (CS). The complexation of CS with sodium dodecyl sulfate (SDS) facilitated the regioselective chemical modification of CS hydroxyl groups with maleic anhydride, and produced polymerizable precursor of CS that was further grafted with N-isopropylacrylamide (NIPAAm) as temperature-sensitive moiety and oleic acid (OA) as hydrophobic monomer. After removal of SDS complex, the free amino groups were functionalized with folic acid (FA) to form folate-(PNIPAAm-co-OA)-g-CS micellar NPs.