Engineered crystalline polymers for effective contaminant removal from water.

Herein, we discuss the structure-function of biomimetic imidazole-quartet substrates (I-quartets) obtained through the adaptive self-assembly of octyl-ureido-polyol structures in polyamide membranes designed as adsorbents. Molecular dynamics (MD) and well-tempered metadynamics simulations are utilized to examine ion contaminants' adsorption process and dynamic behaviors onto alkylureido-ethylimidazoles with well-defined supramolecular structures. Moreover, the atoms-in-molecules (AIM) analysis identified multiple types of atomic interactions between the contaminant molecules and the substrates.

Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations.

The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids (FLA), and Goitrin (GOI) onto the novel gallium-metal organic framework (MOF) and functionalized MOF with oxalamide group (MOF-OX) is evaluated by utilizing molecular dynamics (MD) and Metadynamics simulations. The atoms in molecules (AIM) analysis detected different types of atomic interactions between contaminant molecules and substrates. To assess this procedure, a range of descriptors including interaction energies, root mean square displacement, radial distribution function (RDF), density, hydrogen bond count (HB), and contact numbers are examined across the simulation trajectories.

Examine stability polyvinyl alcohol-stabilized nanosuspensions to overcome the challenge of poor drug solubility utilizing molecular dynamic simulation.

The pharmaceutical industry faces a significant challenge from the low water solubility of nearly 90% of newly developed Active Pharmaceutical Ingredients (APIs). Despite extensive efforts to improve solubility, approximately 40% of these APIs encounter commercialization hurdles, impacting drug efficacy. In this context, a promising strategy will be introduced in which nanosuspensions, particularly polyvinyl alcohol (PVA) as a stabilizer, are applied to increase drug solubility.

Engineered nanoparticles as Selinexor drug delivery systems across the cell membrane and related signaling pathways in cancer cells.

In the present work, molecular dynamics simulation is applied to evaluate the drug carrier efficiency of graphene oxide nanoflake (GONF) for loading of Selinexor (SXR) drug as well as the drug delivery by 2D material through the membrane in aqueous solution. In addition, to investigate the adsorption and penetration of drug-nanocarrier complex into the cell membrane, well-tempered metadynamics simulations and steered molecular dynamics (SMD) simulations were performed. Based on the obtained results, it is evident that intermolecular hydrogen bonds (HBs) and π-π interactions play a significant role in expediting the interaction between drug molecules and the graphene oxide (GO) nanosheet, ultimately resulting in the formation of a stable SXR-GO complex.

Architectural design of anode materials for superior alkali-ion (Li/Na/K) batteries storage.

Developing high-performance anode materials remains a significant challenge for clean energy storage systems. Herein, we investigated the (MXene/MoSe@C) heterostructure hybrid nanostructure as a superior anode material for application in lithium, sodium, and potassium ion batteries (LIBs, SIBs, and PIBs). Moreover, the anode structure's stability was examined via the open-source Large-scale atomic/molecular massively Parallel Simulator code.

Adsorption Efficiency of Carbon Materials for the Removal of Organic Pollutants: DDT from Aqueous Solution.

Carbon nanotubes (CNTs) are widely used to adsorb organic pollutants from wastewater due to their porous structure, large specific surface area, and unique physical and chemical properties. Examining the interactions between pollutant molecules and carbon nanotubes is an important topic in the applications of nanotubes for the removal of pollutants. In this study, molecular dynamics (MD) and metadynamics simulations were used to investigate the adsorption mechanism of Dichlorodiphenyltrichloroethane (DDT) pollutants on carbon nanotubes.

Toward efficient electrodes for a high-performance fast-charge Li-ion battery: molecular dynamics simulation and DFT calculations.

Due to the increasing demand for electrochemical energy storage, rechargeable lithium-ion batteries (LIBs) are gaining more and more attention. However, much research still needs to be conducted to enhance their cycling and storage capacity. Recently, computational studies have provided valuable information for LIB development, which is very difficult and expensive to obtain experimentally.

Graphene Oxide Hosting a pH-Sensitive Prodrug: An In Silico Investigation of Graphene Oxide-Based Nanovehicle toward Cancer Therapy.

Prodrug and drug delivery systems are two effective strategies for improving the selectivity of chemotherapeutics. Herein, via molecular dynamics (MD) simulation and free energy calculation, the effectiveness of the graphene oxide (GO) decorated with the pH-sensitive prodrug (PD) molecules in cancer therapy is investigated. PEI-CA-DOX (prodrug) was loaded onto the GO surface, in which the hydrogen bonding and pi-pi stacking interactions play the main role in the stability of the GO-PD complex.

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

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.

The combination of polyphenols and phospholipids as an efficient platform for delivery of natural products.

Although nature is a rich source of potential drugs and drug leads, the widespread application of natural products (NPs) is limited due to their poor absorption when administered orally. A strategy of using phytosome has emerged as a promising technique to increase the bioavailability of NPs. Here, a comprehensive computational investigation is performed to explore the nature of interactions in the formation of phytosomes between phosphatidylcholine (PC) and a series of polyphenols (PP), including epigallocatechin-3-gallate (Eg), luteolin (Lu), quercetin (Qu), and resveratrol (Re).

PNIPAM/Hexakis as a thermosensitive drug delivery system for biomedical and pharmaceutical applications.

Many technologies ranging from drug delivery approaches to tissue engineering purposes are beginning to benefit from the unique ability of "smart polymers." As a special case, thermo-sensitive hydrogels have great potential, e.g.

In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2.

Although vaccines have been significantly successful against coronavirus, due to the high rate of the Omicron variant spread many researchers are trying to find efficient drugs against COVID-19. Herein, we conducted a computational study to investigate the binding mechanism of four potential inhibitors (including disulfide derivatives isolated from Ferula foetida) to SARS-CoV-2 main protease. Our findings revealed that the disulfides mainly interacted with HIS41, MET49, CYS145, HIS64, MET165, and GLN189 residues of SARS-CoV-2 main protease.

A new insight into the transfer and delivery of anti-SARS-CoV-2 drug Carmofur with the assistance of graphene oxide quantum dot as a highly efficient nanovector toward COVID-19 by molecular dynamics simulation.

Currently, a preventive and curative treatment for COVID-19 is an urgent global issue. According to the fact that nanomaterial-based drug delivery systems as risk-free approaches for successful therapeutic strategies may led to immunization against COVID-19 pandemic, the delivery of Carmofur as a potential drug for the SARS-CoV-2 treatment graphene oxide quantum dots (GOQDs) was investigated using molecular dynamics (MD) simulation. MD simulation showed that π-π stacking together with hydrogen bonding played vital roles in the stability of the Carmofur-GOQD complex.

Conjugation of a smart polymer to doxorubicin through a pH-responsive bond for targeted drug delivery and improving drug loading on graphene oxide.

Polymeric nanoparticles have emerged as efficient carriers for anticancer drug delivery because they can improve the solubility of hydrophobic drugs and also can increase the bio-distribution of drugs throughout the bloodstream. In this work, a computational study is performed on a set of new pH-sensitive polymer-drug compounds based on an intelligent polymer called poly(β-malic acid) (PMLA). The molecular dynamics (MD) simulation is used to explore the adsorption and dynamic properties of PMLA-doxorubicin (PMLA-DOX) interaction with the graphene oxide (GOX) surface in acidic and neutral environments.

Insights into glyphosate removal efficiency using a new 2D nanomaterial.

Glyphosate (GLY) is a nonselective herbicide that has been widely used in agriculture for weed control. However, there are potential genetic, development and reproduction risks to humans and animals associated with exposure to GLY. Therefore, the removal of this type of environmental pollutants has become a significant challenge.

Development of the poly(l-histidine) grafted carbon nanotube as a possible smart drug delivery vehicle.

Polyhistidine is among the cell-penetrating peptides that in an acidic environment can facilitate membrane transition. Keeping in mind that the pH of the tumor intercellular medium is ∼5.5, in this paper, we examined the functionalization of a convenient drug delivery vehicle with cell-penetrating poly(l-histidine) to provide a smart drug delivery system.

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane.

Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-effective approach to achieving this goal. In this work, based on this hypothesis, by utilizing theoretical methods including MD simulation and free energy calculations, a process is evaluated in which the Doxorubicin (DOX)-loaded onto carbon nitride (CN) nanosheet faced with bilayer membrane.

Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation.

In order to examine the adsorption mechanisms of paclitaxel (PTX) on silicene nanosheet (SNS) molecular dynamics (MD) simulations are carried out. The MD outcomes show that the adsorption of PTX on the pristine SNS is exothermic and spontaneous. The interaction between the PTX molecule and the pristine SNS is mainly due to the formation of π-π interactions through their aromatic rings, which are supplemented by X-π (X = N-H, C-H, and CO) interactions.

Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles.

Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond and π-π stacking interactions to form nanotubular structures with defined inner pores. Such stacking of rigid macrocycles is leading to novel applications that enable the researchers to explored mass transport in the sub-nanometer scale. Herein, we performed density functional theory (DFT) calculations to examine the drug delivery performance of the hexakis dimer as a novel carrier for doxorubicin (DOX) agent in the chloroform and water solvents.

Design of new drug delivery platform based on surface functionalization of black phosphorus nanosheet with a smart polymer for enhancing the efficiency of doxorubicin in the treatment of cancer.

The development of drug delivery systems (DDSs) has raised hopes for targeted cancer therapy. Smart polymers can be conjugated with several nanoparticles and increase their efficiency in biomedical applications. In this work, the classical molecular dynamics and well-tempered metadynamics simulations are performed to study the behavior of black phosphorus (BPH) nanosheet functionalized with polyethylenimine (PEI) in adsorption, diffusion, and release of doxorubicin (DOX) anticancer drug.

Investigation of nanotubes as the smart carriers for targeted delivery of mercaptopurine anticancer drug.

Mercaptopurine (MCP) is an anticancer drug that is used to treat acute lymphoblastic leukemia. The therapeutic effect of the mercaptopurine limits its severe side effects like other cytotoxic (anti-cancer) drugs. Nanostructures or nanoparticles can be widely used as potential drug carriers for diagnosis and treatment of cancer.

Designing a high-performance smart drug delivery system for the synergetic co-absorption of DOX and EGCG on ZIF-8.

Due to the extreme pore volume and valuable surface area, zeolitic imidazole frameworks (ZIFs) are promising vehicles that enhance the delivery of therapeutic agents to tissues. Furthermore, these nanoporous materials have high stability in the pH and temperature of the surrounding healthy cells (37 °C and pH = 7) and an exotic potential to deform in carcinogenic environment ( > 37 °C and pH ∼ 5.5), which make them perfect smart drug delivery vehicle candidates.

Investigation of the Pristine and Functionalized Carbon Nanotubes as a Delivery System for the Anticancer Drug Dacarbazine: Drug Encapsulation.

Carbon Nanotubes (CNTs) have been used as the systems in drug delivery due to their exceptional physical and chemical properties. In this study, the adsorption of an anticancer drug Dacarbazine (DAC) into the inner and outer surface of pristine and Functionalized Carbon Nanotubes (FCNTs) with four carboxylic acid groups was investigated in aqueous solution using the Molecular Dynamics (MD) simulations. Our simulation results showed that in spite of the adsorption of drug molecules on the outer sidewall of pristine and functionalized nanotubes, the spontaneous encapsulation of DAC molecule into the cavity of CNTs and FCNTs is observed.

Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation.

Graphene-amino acid interaction is gaining significance mainly based on its possible biomedicine applications. The density functional theory (DFT) calculation and molecular dynamics simulation (MD) are applied to obtain a comprehensive understanding of the adsorption mechanism of three kinds of amino acids, namely, alanine (Ala), glycine (Gly), and valine (Val) over the surface of graphene and functionalized graphene nanosheets. In this study, several analyses such as solvation energy, adsorption energy, intermolecular distances, and charge properties are used to explore the adsorption behavior of amino acid on the nanosheets.