Internalization,cytotoxicity, oxidative stress and inflammation of multi-walled carbon nanotubes in human endothelial cells: influence of pre-incubation with bovine serum albumin

When entering circulation, multi-walled carbon nanotubes (MWCNTs) will inevitably adsorb proteins, which can consequently influence their toxicity to cells lining human blood vessels. In this study, we investigated the influence of pre-incubation with bovine serum albumin (BSA) on internalization, cytotoxicity, oxidative stress and inflammation induced by pristine/carboxylated MWCNTs to human umbilical vein endothelial cells (HUVECs). Atomic force microscopy (AFM) indicated the adsorption of proteins onto the surface of MWCNTs, which consequently increased the diameter. Pre-incubation with BSA did not obviously influence the hydrodynamic sizes, but decreased the zeta potential of MWCNTs. Transmission electron microscopy (TEM) indicated the internalization of both types of MWCNTs into HUVECs, whereas pre-incubation with BSA appeared to enhance the internalization. MWCNT exposure induced cytotoxicity and oxidative stress, as well as a modest inflammatory response shown as an increased THP-1 adhesion to HUVECs, but not release of interleukin 6 (IL-6) or tumor necrosis factor (TNFα). Exposure to MWCNTs pre-incubated with BSA induced less cytotoxicity to HUVECs, associated with increased intracellular glutathione (GSH). However, MWCNTs induced IL-6 and TNFα release, as well as THP-1 adhesion to HUVECs, were enhanced after pre-incubation with BSA. In summary, these data indicated that pre-incubation with BSA could enhance the internalization of MWCNTs to HUVECs, which consequently reduces the cytotoxicity and oxidative stress, but enhances the inflammatory response of MWCNTs. The reduced cytotoxicity and oxidative stress, and enhanced inflammatory responses are likely due to a combined effect of BSA and MWCNTs, which suggests that when assessing the biological effects of MWCNTs in circulation, it is necessary to consider the interactions between MWCNTs and serum proteins.

When entering circulation, multi-walled carbon nanotubes (MWCNTs) will inevitably adsorb proteins, which can consequently influence their toxicity to cells lining human blood vessels.     

Preparation of diameter-controlled free-standing MWCNT membranes and their application for dye adsorption

The synthesis of multi-walled carbon nanotubes (MWCNTs) was carried out over different Ni-loaded metallic oxide catalyst nanoparticles and under different reduction times to control the outside diameter of the nanotubes. Moreover, high-purity, free-standing membranes were fabricated by a simple filtration of the as-grown MWCNTs. Furthermore, the dye-adsorption properties of the nanotubes depended on the diameter of the carbon nanotubes (CNTs). The adsorption isotherms and kinetics of anionic dyes could be described by Freundlich and pseudo-second-order models, respectively. Thermodynamic studies suggested that the adsorption processes were spontaneous and exothermic. This work provides new insights into the synthesis and application of MWCNTs with the selective adsorption properties of carbon-based materials for the removal of organic dyes.

MWCNTs are carried out over different Ni-loaded catalysts to control the diameter of the CNTs, while high-purity and free-standing membranes are fabricated by a filtration method. The dye adsorption property of the CNTs is depending on the diameter.     

Enzymatic synthesis and electrochemical characterization of sodium 1,2-naphthoquinone-4-sulfonate-doped PEDOT/MWCNT composite

The development of novel materials with improved functional characteristics for supercapacitor electrodes is of current concern and calls for elaboration of innovative approaches. We report on an eco-friendly enzymatic synthesis of a composite based on poly(3,4-ethylenedioxythiophene) (PEDOT) and multi-walled carbon nanotubes (MWCNTs). The redox active compound, sodium 1,2-naphthoquinone-4-sulfonate (NQS), was used as a dopant for the backbone of the polymer. Oxidative polymerization of 3,4-ethylenedioxythiophene (EDOT) was catalyzed by a high redox potential laccase from the fungus Trametes hirsuta. Atmospheric oxygen served as an oxidant. A uniform thin layer of NQS-doped PEDOT formed on the surface of MWCNTs as a result of the enzymatic polymerization. The PEDOT–NQS/MWCNT composite showed a high specific capacitance of ca. 575 F g⁻¹ at a potential scan rate of 5 mV s⁻¹ and an excellent cycling stability within a potential window between −0.5 and 1.0 V, which makes it a promising electrode material for high-performance supercapacitors.

The use of redox active NSQ as a dopant of PEDOT dramatically increases the specific capacitance and cyclic stability of enzymatically synthesized PEDOT–NSQ/MWCNT composite.     

Curcumin to inhibit binding of spike glycoprotein to ACE2 receptors: computational modelling,simulations, and ADMET studies to explore curcuminoids against novel SARS-CoV-2 targets

The recent emergence of the novel coronavirus (SARS-CoV-2) has raised global concern as it is declared a pandemic by the WHO. However, to date, there is no current regimen to mitigate the molecular pathogenesis of SARS-CoV-2 virus. Curcuminoids, bioactive ingredients present in Curcuma longa (turmeric), are known to exhibit diverse pharmacological properties. To the best of our understanding to date, SARS-CoV-2 uses angiotensin-converting enzyme 2 (ACE2) for the host cellular entry. This is mediated via proteins of SARS-CoV-2, especially the spike glycoprotein receptor binding domain. Accordingly, our primary objective is to thwart virus replication and binding to the host system, leading us to probe curcuminoids efficiency towards key surface drug target proteins using the computational biology paradigm approach. Specifically, fourteen natural curcuminoids were studied for their possibility of inhibiting SARS-CoV-2. We studied their in silico properties towards SARS-CoV-2 target proteins by homology modelling, ADME, drug-likeness, toxicity predictions, docking molecular dynamics simulations and MM-PBSA free energy estimation. Among the curcuminoids docked to the receptor binding domain of SARS-CoV-2 spike glycoprotein, the keto and enol forms of curcumin form strong hydrogen bond interactions with ACE2 binding residues Q493, T501, Y505, Y489 and Q498. Molecular dynamics simulations, free energy binding and interaction energy validated the interaction and stability of the docked keto and enol forms of curcumin.

The significant role of curcumin against SARS-CoV-2 drug targets to thwart virus replication and binding into the host system using the computational biology paradigm approach.     

Simultaneous electrochemical detection of levodapa,paracetamol and l-tyrosine based on multi-walled carbon nanotubes

Herein multi-walled carbon nanotubes (MWCNTs) were processed by ultrasonication and freeze-drying method. The morphology of the processed MWCNTs was examined by scanning electron microscopy. An original electrochemical sensor for the simultaneous detection of levodapa (LD), paracetamol (PA) and l-tyrosine (Tyr) was developed by dropcasting a mixture of processed MWCNTs and Nafion on a glassy carbon electrode. The as-prepared sensor was studied by cyclic voltammetry and differential pulse voltammetry. The peak currents of LD, PA and Tyr significantly increased compared to those obtained at bare glassy carbon electrodes or unprocessed MWCNTs modified electrodes. The peaks of LD, PA and Tyr were well-defined and obviously separated from each other. The linear ranges for detection of LD, PA and Tyr were 2.0–300.0, 2.0–180.0, and 2.0–120.0 μM, with a detection limit of 0.6, 0.5 and 0.8 μM (S/N = 3), respectively. Finally, the sensor was applied to detect LD, PA and Tyr in serum samples, and the results were satisfactory.

A novel electrochemical sensor for the simultaneous detection of levodopa, paracetamol and l-tyrosine was developed based on multi-walled carbon nanotubes. The sensor has the merits of wide linear range, good selectivity and good reproducibility.     

Cold atmospheric pressure plasma for attenuation of SARS-CoV-2 spike protein binding to ACE2 protein and the RNA deactivation

Cold atmospheric pressure (CAP) plasma has a profound effect on protein–protein interactions. In this work, we have highlighted the deactivation of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) spike protein by CAP plasma treatment. Complete deactivation of spike protein binding to the human ACE2 protein was observed within an exposure time of 5 minutes which is correlated to the higher concentration of hydrogen peroxide formation due to the interaction with the reactive oxygen species present in the plasma. On the other hand, we have established that CAP plasma is also capable of degrading RNA of SARS-CoV-2 virus which is also linked to hydrogen peroxide concentration. The reactive oxygen species is produced in the plasma by using noble gases such as helium, in the absence of any other chemicals. Therefore, it is a green process with no chemical waste generated and highly advantageous from the environmental safety prospects. Results of this work could be useful in designing plasma-based disinfection systems over those based on environmentally hazardous chemical-based disinfection and biomedical applications.

Cold atmospheric pressure (CAP) plasma for the deactivation of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) spike protein binding to ACE2 protein.     

Ferrocene-based conjugated microporous polymer and its multiwalled carbon nanotube composite for direct photocatalytic benzene hydroxylation to phenol

Ferrocene is used as a catalytically active site and building block to construct a new conjugated microporous polymer (CMP), named Fc-POP. A corresponding carbon nanotube composite (CNTs@Fc-POP) with tubular structure was obtained through the π–π interaction between multi-walled carbon nanotubes (MWCNTs) and reactive molecules. This innovative modification method of carbon nanotubes provides a way to construct functionalized carbon materials. The two materials can achieve high conversion and selectivity of benzene hydroxylation to phenol under light irradiation using hydrogen peroxide (H₂O₂) as an oxidant. Due to the synergistic effect between the carbon nanotubes and the ferrocene group, the incorporation of MWCNTs can improve the yield of phenol significantly. This work explores a new photocatalystic system and expands the related photocatalytic application of CNTs.

Ferrocene is used as a catalytically active site and building block to construct a new conjugated microporous polymer (CMP), named Fc-POP.     

Fabrication of covalently linked exfoliated boron nitride nanosheet/multi-walled carbon nanotube hybrid particles for thermal conductive composite materials

Boron nitride nanosheet (BNNS)/multi-walled carbon nanotube (MWCNT) hybrid particles were synthesized for use as a conductive filler for epoxy and polyphenylene sulfide (PPS). BNNSs were prepared via the exfoliation of bulk boron nitride (BN) particles. Micrometer-sized BN particles were exfoliated to form nanosheets, and their surfaces were modified using 3-aminopropyltriethoxysilane (APTES). The amine groups on the BNNS surface were reacted with acid-treated MWCNTs, and covalently connected BNNS/MWCNT particles were synthesized. Moreover, a chemical reaction without agitation increased the particle connection during the hybrid particle preparation, resulting in a large number of MWCNTs being introduced onto the BNNSs. The BNNS/MWCNT hybrid particle composite had better thermal conductivity than BNNSs or a BNNS/MWCNT composite without chemical bonding based on the same filler contents and composition. This was because of the particle connections establishing three-dimensional heat conducting path in a matrix, which affected the thermal conductivity of the composite.

Boron nitride nanosheet (BNNS)/multi-walled carbon nanotube (MWCNT) hybrid particles were synthesized for use as a conductive filler for epoxy and polyphenylene sulfide (PPS).     

Airflow-assisted dielectrophoresis to reduce the resistance mismatch in carbon nanotube-based temperature sensors

The dielectrophoresis (DEP) method is used to fabricate sensor devices by assembling and aligning carbon nanotubes (CNTs) across electrode structures. The challenges of the method increase as the gap width between the electrodes increases. In this work, a novel DEP setup is proposed to reduce the resistance mismatch in manufacturing carbon nanotube-based sensors. The proposed setup utilizes hot airflow and thermal annealing to fabricate long-aligned multi-walled carbon nanotube (MWCNT) bridges across transparent electrodes with a gap width up to 75 μm. The best alignment results were obtained at airflow velocities between 1.5 m s⁻¹ and 2.5 m s⁻¹. The minimum variation in the resistance of the aligned bridges was 1.81% observed at a MWCNT concentration of 0.005 wt% and deposition time of 10 min. Long MWCNT bridges have many contact points that link MWCNTs to each other, making the contact resistance a robust indicator of the variation in the ambient temperature. The characteristics of the MWCNT bridges as a temperature sensor, including the response, sensitivity, and recovery, were investigated.

Airflow-assisted dielectrophoresis (AA-DEP) is a novel dielectrophoresis (DEP) setup used to fabricate sensor devices with minimum resistance variation by assembling and aligning carbon nanotubes (CNTs) across electrode structures.     

Tuning the electronic and magnetic properties of MoS2 nanotubes with vacancy defects

By using density functional theory calculations, we evaluated the effects of vacancy defects on the electronic and magnetic properties of MoS₂ nanotubes. While both zigzag and armchair MoS₂ tubes are intrinsically semiconducting, armchair (6, 6) tubes with simple disulfur and mono-molybdenum vacancies, as well as a large vacancy cluster consisting of both Mo and S vacancies (V_MoS3), and zigzag (10, 0) tubes with a mono-molybdenum defect are metallic. In particular, the (6, 6) tube with disulfur and V_MoS3 defects is half-metallic, which is promising for applications in spintronic devices. In addition, the (6, 6) tube exhibits an easily tunable magnetic property by introducing vacancies. We found that disulfur, mono-molybdenum, V_MoS3, and V_MoS6 vacancies are able to cause spin polarization to induce net magnetic moment. This is mainly because the spin states prefer to couple through Mo atoms that are arranged along the zigzag direction (the axial direction of the armchair tube). In contrast, the zigzag (10, 0) tube is relatively hard to tune and is always nonmagnetic, except for the case of V_MoS3. More importantly, atomic- and orbital-projected electron density of states analyses reveal that the net spins are mainly contributed by bare Mo atoms at or near the vacancy edge. For defect-laden MoS₂ tubes that are still semiconducting, the energy gap and effective masses of the charge carriers are highly dependent on tube chirality and defect species. Our present findings highlight the worthwhile semiconducting, metallic, and half-metallic properties of MoS₂ tubes, particularly armchair species, which can be obtained via defect engineering; this can find broad applications for the fabrication of nanoelectronic and spintronic devices.

The effects of vacancy defects on the electronic and magnetic properties of MoS₂ nanotubes were studied by DFT calculations. The rich semiconducting, metallic, and half-metallic properties make them suitable for electronic and spintronic devices.     

A p-type multi-wall carbon nanotube/Te nanorod composite with enhanced thermoelectric performance

In this study, multi-walled carbon nanotube (MWCNT)/tellurium (Te) nanorod composites with various MWCNT contents are prepared and their thermoelectric properties are investigated. The composite samples are prepared by mixing Te nanorods with surface-treated MWCNTs. Te nanorods are synthesized by solution phase mixing using polyvinylpyrrolidone (PVP). The MWCNTs used in this study are surface-treated with a solution consisting of H₂SO₄ and HNO₃. With increasing MWCNT content, the composite samples exhibit a reduction in the Seebeck coefficient and enhanced electrical conductivity. The maximum power factor of 5.53 μW m K⁻² is observed at 2% MWCNT at room temperature. The thermal conductivity of the composite reduced after the introduction of MWCNTs into the Te nanorod matrix; this is attributed to the generation of heterostructured interfaces between MWCNTs and the Te nanorods. At room temperature, the composites containing 2% MWCNTs exhibited the maximum thermoelectric figure of merit (ZT), which is ∼3.91 times larger than that of pure Te nanorods.

In this study, multi-walled carbon nanotube (MWCNT)/tellurium (Te) nanorod composites with various MWCNT contents are prepared and their thermoelectric properties are investigated.     

Development and characterization of a novel l-asparaginase/MWCNT nanobioconjugate

The enzyme l-asparaginase (ASNase) presents effective antineoplastic properties used for acute lymphoblastic leukemia treatment besides their potential use in the food sector to decrease the acrylamide formation. Considering their applications, the improvement of this enzyme''s properties by efficient immobilization techniques is in high demand. Carbon nanotubes are promising enzyme immobilization supports, since these materials have increased surface area and effective capacity for enzyme loading. Accordingly, in this study, multi-walled carbon nanotubes (MWCNTs) were explored as novel supports for ASNase immobilization by a simple adsorption method. The effect of pH and contact time of immobilization, as well as the ASNase to nanoparticles mass ratio, were optimized according to the enzyme immobilization yield and relative recovered activity. The enzyme–MWCNTs bioconjugation was confirmed by thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), Raman and transmission electron microscopy (TEM) studies. MWCNTs have a high ASNase loading capacity, with a maximum immobilization yield of 90%. The adsorbed ASNase retains 90% of the initial enzyme activity at the optimized conditions (pH 8.0, 60 min, and 1.5 × 10⁻³ g mL⁻¹ of ASNase). According to these results, ASNase immobilized onto MWCNTs can find improved applications in several areas, namely biosensors, medicine and food industry.

l-Asparaginase immobilization by adsorption over MWCNTs for potential application in pharmaceutical and food industries.     

ACE2 as a potential therapeutic target for pandemic COVID-19

SARS-CoV-2 virus invades the host through angiotensin-converting enzyme 2 (ACE2) receptors by decreasing the ACE2 expression of the host. This disturbs the dynamic equilibrium between the ACE/Ang II/AT1R axis and ACE2/Ang (1–7)/Mas receptor axis. Therefore, the clinically approved drugs belonging to (i) angiotensin converting enzyme (ACE) inhibitors such as captopril, and enalaprilat, (ii) angiotensin-receptor blockers (ARBs) such as losartan, candesartan, olmesartan, azilsartan, irbesartan, and telmisartan and (iii) the combination of ACE inhibitors and ARBs such as losartan with lisinopril and captopril with losartan, and (iv) recombinant ACE2, were studied for their ability to activate ACE2 in different medical conditions including hypertension, inflammation, cardiovascular, renal and lung diseases. These clinically approved drugs were found to activate ACE2 that had been downregulated in different medical conditions including hypertension, inflammation, cardiovascular, renal and lung diseases. Therefore, these drugs may be repurposed to re-activate the downregulated ACE2 of COVID-19 patients. These drugs either alone or in combination may be repurposed as prophylactics and therapeutics against SARS-CoV-2 virus.

SARS-CoV-2 virus invades the host through angiotensin-converting enzyme 2 (ACE2) receptors by decreasing the ACE2 expression of the host.     

The synthesis of CoxNi1−xFe2O4/multi-walled carbon nanotube nanocomposites and their photocatalytic performance

A series of Co_xNi_1−xFe₂O₄/multi-walled carbon nanotube (Co_xNi_1−xFe₂O₄/MWCNTs) nanocomposites as photocatalysts were successfully synthesized, where Co_xNi_1−xFe₂O₄ was synthesized via a one-step hydrothermal approach. Simultaneously, methylene blue (MB) was used as the research object to investigate the catalytic effect of the catalyst in the presence of hydrogen peroxide (H₂O₂). The results showed that all the photocatalysts exhibited enhanced catalytic activity compared to pure ferrite. In addition, compared with the other photocatalysts, the reaction time was greatly shortened a significantly higher removal rate was achieved using 3-CNF/MWCNTs. There was no significant decrease in photodegradation efficiency after three catalytic cycles, suggesting that Co_xNi_1−xFe₂O₄/MWCNTs are recyclable photocatalysts for wastewater treatment. Our results indicate that the Co_xNi_1−xFe₂O₄/MWCNT composite can be effectively applied for the removal of organic pollutants as a novel photocatalyst.

A series of Co_xNi_1−xFe₂O₄/multi-walled carbon nanotube (Co_xNi_1−xFe₂O₄/MWCNTs) nanocomposites as photocatalysts were successfully synthesized. The results implied that this composites can be effectively applied for the removal of organic pollutant as novel photocatalysts.     

The synthesis and properties of isocyanate-based polyimide foam composites containing MWCNTs of various contents and diameters

Polyimide foams (PIFs) were synthesized using in situ polymerization from poly((phenyl isocyanate)-co-formaldehyde) (PAPI), pyromellitic dianhydride (PMDA), and multi-walled carbon nanotubes (MWCNTs) (0.05, 0.1, 0.2, 0.4, and 0.6 wt%) functionalized with –OH; the diameters were 10–20 nm, 20–30 nm, and >50 nm. The morphology, mechanical properties, and flame retardancy of the composites made from MWCNTs with different contents and diameters were studied. The effects of different contents of MWCNT on the properties of composites were compared. SEM results show that the pore morphology of PIF was not damaged when the content of the MWCNTs was low due to crosslinking between MWCNTs and amide bonds. When the content of the MWCNTs was high, the vacuoles of PIF became large and uneven. Compared to pure PIF, mwCNT-1 (0.2% MWCNT content) significantly increased the compressive strength (330%) and compression modulus (210%) of PI. Due to the significant thermal stability of PIF/MWCNTs, the degradation temperature of PIF/MWCNT-1 (0.2% MWCNT content) was increased from 302 °C to 321.5 °C upon addition of MWCNTs. The effects of different diameters of MWCNTs on the morphology and properties of the PIF/MWCNT composites were also compared. The morphology, thermal stability, and mechanical properties of the composites containing smaller MWCNTs were higher than those of composites containing larger MWCNTs. This is because MWCNTs act as nucleating agents to promote the formation and growth of bubbles. Smaller diameters of MWCNTs lead to higher MWCNT contents in the unit volume and more nucleation points of MWCNTs in the PIF. An increasing MWCNT diameter leads to a gradually decreasing number of bubbling nucleation centers. The LOI of PIF/MWCNTS increased with increasing MWCNT due to the nitrogen heterocyclic interaction between the PIF and MWCNTS. The diameter of MWCNTS had only a minor effect on the flame retardancy.

PIFs were synthesized using in situ polymerization from PAPI, PMDA, and MWCNTs (0.05, 0.1, 0.2, 0.4, and 0.6 wt%) functionalized with –OH; the diameters were 10–20 nm, 20–30 nm, and >50 nm.     

Understanding the role of galectin inhibitors as potential candidates for SARS-CoV-2 spike protein: in silico studies

The Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) has been rapidly transmitting and leaving its footprints across the globe. Stringent measures like complete lockdown and extensive testing have been employed by many countries to slow it down in its tracks until a viable treatment is found. Therefore, in the current scenario, prompt solutions need to be uncovered to tackle the virus. In the present study, 330 galectin inhibitors were tested against SARS-CoV-2 spike (S) protein with the aid of molecular docking and molecular dynamics. Finally, the binding free energy and contributing energies were calculated for 2 top scoring ligands by using MM–GBSA method. Many of the galectin inhibitors displayed high binding score against the S protein. They were found to bind to the site of contact of S protein to ACE2. Thus, they show promise of disrupting the ACE2–S protein binding and prevent the virus from invading the host cell. Among the ligands screened, TD-139, a molecule currently in Phase IIb clinical trials, was found to be a potential hit. The present study paves the way for in vitro and in vivo testing of galectin inhibitors against SARS-CoV-2. In addition, it warrants a swift examination of TD-139 for treating COVID-19.

Galectin 3 have the potential to inhibit the SARS-CoV-2 spike protein. We validated the studies by docking, MD and MM/GBSA calculations.     

Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

Bats and pangolins are considered to be potential hosts of the new coronavirus SARS-CoV-2, based on its genome similarity to coronaviruses of these species (Bat-CoV-RaTG13 and Pangolin-CoV). The receptor-binding domain (RBD), a functional component of the spike protein, is responsible for binding of SARS-CoV-2 by human ACE2 receptors and is also key to cross-species viral transmission. We performed molecular dynamics (MD) simulations using structures of hACE2 in complex with the RBD of SARS-CoV-2, SARS-CoV, Pangolin-CoV and Bat-CoV-RaTG13, respectively. By analyzing the hydrogen-bonding network at the RBD–hACE2 interface and estimating the binding free energies between RBD and hACE2, we found Pangolin-CoV bound hACE2 in a similar state as did SARS-CoV-2, and both of them bound hACE2 more strongly than did Bat-CoV-RaTG13 or SARS-CoV. We further identified two major adaptation mutations of SARS-CoV-2-RBD, which may have significant roles in regulating the recognition and binding between RBD and hACE2. Our results add to existing evidence that Pangolins have the potential to act as an intermediate host for SARS-CoV-2, and provide guidance for future design of antiviral drugs and vaccines.

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.     

Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

At the stage of SARS-CoV-2 infection in human cells, the spike protein consisting of three chains, A, B, and C, with a total of 3300 residues plays a key role, and thus its structural properties and the binding nature of receptor proteins to host human cells or neutralizing antibodies has attracted considerable interest. Here, we report on interaction analyses of the spike protein in both closed (PDB-ID: 6VXX) and open (6VYB) structures, based on large-scale fragment molecular orbital (FMO) calculations at the level of up to the fourth-order Møller–Plesset perturbation with singles, doubles, and quadruples (MP4(SDQ)). Inter-chain interaction energies were evaluated for both structures, and a mutual comparison indicated considerable losses of stabilization energies in the open structure, especially in the receptor binding domain (RBD) of chain-B. The role of charged residues in inter-chain interactions was illuminated as well. By two separate calculations for the RBD complexes with angiotensin-converting enzyme 2 (ACE2) (6M0J) and B38 Fab antibody (7BZ5), it was found that the binding with ACE2 or antibody partially compensated for this stabilization loss of RBD.

Visualized IFIE results seen from chain-B of spike protein.     

Effective screen-printed potentiometric devices modified with carbon nanotubes for the detection of chlorogenic acid: application to food quality monitoring

All-solid state screen-printed electrodes were fabricated for chlorogenic acid (CGA) detection. The screen-printed platforms were modified with multi-walled carbon nanotubes (MWCNTs) to work as a lipophilic solid-contact transducer. The sensing-membrane was plasticized with a suitable solvent mediator and incorporating [Ni^II(bathophenanthroline)₃][CGA]₂ complex as a sensory material. In a 30 mM phosphate solution (buffer, pH 6), the sensor revealed a Nernstian-response towards CGA ions with a slope of −55.1 ± 1.1 (r² = 0.9997) over the linear range 1.0 × 10⁻⁷ to 1.0 × 10⁻³ (0.035–354.31 μg mL⁻¹) with a detection limit 7.0 × 10⁻⁸ M (24.8 ng mL⁻¹). It revealed a stable potentiometric response with excellent reproducibility and enhanced selectivity over several common ions. Short-term potential stability and the interfacial sensor capacitance was estimated using both electrochemical-impedance spectroscopy (EIS) and chronopotentiometry techniques. The presented electrochemical platform revealed the merits of design simplicity, ease of miniaturization, good potential-stability, and cost-effectiveness. It is successfully applied to CGA determination in different coffee beans extracts and juice samples. The data obtained were compared with those obtained by liquid chromatography reference method (HPLC).

All-solid state screen-printed electrodes were fabricated for chlorogenic acid (CGA) detection.     

Several coumarin derivatives and their Pd(ii) complexes as potential inhibitors of the main protease of SARS-CoV-2, an in silico approach

The global pandemic of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) caused many fatalities among people and significantly influenced the global economy. Since efficient treatment is not available, the computational methods in biology and chemistry are a promising starting point towards adequate medication. Three previously synthesized coumarin derivatives and their Pd(ii) complexes were examined for the binding affinity towards the M^pro protein of SARS-CoV-2 by molecular docking and compared to two Food and Drug Administration (FDA) drugs, cinanserin and chloroquine. All of the investigated compounds bind to the active position of the mentioned protein. Coumarin–Pd(ii) complexes showed higher binding affinities compared to the approved drugs. The bindings of the bis(3-(1-((3-chlorophenyl)amino)ethylidene)-chroman-2,4-dione) palladium(ii) complex, its corresponding ligand, and cinanserin to SARS-CoV-2 M^pro were further subjected to the molecular dynamics simulations. The binding free energies, computed by MM/PBSA approach were analyzed in detail and the importance of specific interactions outlined. These results showed that the molecules bearing structural similarity to the approved drugs and their complexes have the potential to inhibit the functional activity of SARS-CoV-2 protease and further experimental studies should be undertaken.

Coumarin derivatives and their Pd(ii)-complexes have shown a higher binding potential towards SARS-CoV-2 M^pro than chloroquine/cinanserin along with lower toxicity.