Greater Binding Energy Research Articles

Phytochemical analysis, antioxidant, anticancer, and antibacterial potential of Alpinia galanga (L.) rhizome

Alpinia galanga (L.) Willd. (A. galanga) is extremely significant and is utilized extensively in traditional medicine throughout many nations. This study aimed to determine the chemical composition of A. galanga rhizome extract (AgRE) and to evaluate its antioxidant, anticancer, and antibacterial activities. The total phenolic content (TPC) and total flavonoid content (TFC) of AgRE were determined. The antioxidant activity, cytotoxic capability, and antibacterial of were assessed, as well as anti-apoptotic genes. Molecular docking (MD) was used to assess the binding affinity of the most enriched constituents in AgRE toward the active sites of nicotinamide adenine dinucleotide phosphate (NADPH) oxidase and p53 tumor suppressor protein (TP53). Gas chromatography-mass spectrometry (GC-MS) analysis demonstrated that AgRE is a rich source of turmerone. AgRE had moderate 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging properties, with the half-maximal inhibitory concentration (IC50) values of 79.34 ± 1.78 and 88.94 ± 2.28 μg/ml, respectively. AgRE preferentially reduced the viability of a subset of malignant MCF-7 and HepG2 cell lines, with IC50 of 125.35 ± 4.28 and 182.49 ± 3.19 μg/ml, respectively. AgRE exhibited considerable antimicrobial activity against all bacterial strains, with MIC values ranging from 7.81 ± 1.53 to 62.5 ± 3.28 μg/ml. The MD results revealed that ethyl-4-(2-methylpropyl)-benzene had the greatest binding energy with NADPH oxidase, with a Glide score of −6848 kcal/mol, followed by 2-methoxy-phenol (−5111 kcal/mol). Taken together, we report the interesting antioxidant, antibacterial, and anticancer properties of AgRE, which warrant further investigation. AgRE is a promising natural resource that could be used to combat complicated diseases such as cancer and bacterial infections.

Computational study of Capturing CO2 and SO2 gases using imidazolium based ionic liquids

The objective of this study was to capture toxic gases like CO2 and SO2 using imidazolium based ionic liquids,1-butyl 3-methyl-imidazoliumbis(trifluoromethylsulfonyl)imide) and 1-ethyl 3-methyl-imidazolium acetate. In this work, the density functional theory (DFT) method of hybrid correlation functional with B3LYP/6-31++G (d, p) basis set was used to analyze the mechanism of interaction between toxic gases and ionic liquids. It has been founded that the [Bmim][Tf2N]-SO2 has greater binding energy than [Bmim][Tf2N]-CO2 . Therefore, the ionic liquid [Bmim][Tf2N] seems to be the most suitable option for SO2 gas capture. Similarly, The ionic liquid [Emim][Ac] has high efficiency to capture the toxic gas SO2 and has high affinity for this gas relative to CO2. The types of absorption observed in [Bmim][Tf2N]-SO2 interaction was Chemisorption while, [Bmim]Tf2N]-CO2 interaction was physisorption. To sum up, [Bmim][Tf2N] and [Emim][Ac] seems to be the most suitable option and has high efficiency to capture SO2 gas relative to CO2. Bangladesh J. Sci. Ind. Res. 59(2), 73-86, 2024

Selective Capturing of the CO2 Emissions Utilizing Ecological (3-Mercaptopropyl)trimethoxysilane-Coated Porous Organic Polymers in Composite Materials.

Capturing carbon dioxide (CO2) is still a major obstacle in the fight against climate change and the reduction of greenhouse gas emissions. To address this problem, we employed a simple Friedel-Crafts alkylation to investigate the effectiveness of porous organic polymers (POPs) based on triphenylamine (TPA) and trihydroxy aryl terms derived from chloranil (CH), designated as TPA-CH POP. We then treated the TPA-CH POP with (3-mercaptopropyl)trimethoxysilane (3-MPTS), forming a TPA-CH POP-SH nanocomposite to enhance CO2 capture. Utilizing FTIR, solid-state NMR, SEM, TEM, along with XPS techniques, the molecular makeup, morphological characteristics, as well as physical features of TPA-CH POP and the TPA-CH POP-SH nanocomposite were thoroughly explored. Upon scorching to 800 °C, the TPA-CH POP-SH nanocomposite demonstrated more thermal durability over TPA-CH POP, achieving a char yield of up to 71.5 wt.%. The TPA-CH POP-SH nanocomposite displayed a 2.5-times better CO2 capture, as well as a comparable adsorption capacity of 48.07 cm3 g-1 at 273 K. Additionally, we found that the TPA-CH POP-SH nanocomposite exhibited an improved CO2/nitrogen (N2) selectivity versus the original TPA-CH POP. Typical enthalpy changes for CO2 capture were somewhat increased by the 3-MPTS coating, indicating greater binding energies between CO2 molecules and the adsorbent surface. Our outcomes demonstrate that a TPA-CH POP composite coated with MPTS is a viable candidate for effective CO2 capture uses. Our findings encourage the investigation of different functional groups and optimization strategies.

Laser-induced growth of metal oxide films on quartz tubes for photocatalytic water treatments

A solid-state pulsed laser technique was developed to in situ grow arbitrary immobilized catalysts (Fe3O4, CeO2, WO3 etc.) on the inner surface of quartz tube with robust adhering strength. In a case study, anatase/rutile hetero-phase TiO2 film was deposited to serve as immobilized photocatalysts for the effective removal of antibiotics from aqueous environment. The X-ray absorption spectroscopy, low temperature electron paramagnetic resonance and the density functional theory simulation directly confirm a defect-assisted type-II band alignment was established to facilitate the charge transfer at the hereto-interphase. In addition, the oxygen vacancy enriched anatase phase with greater binding energy towards the dissolved oxygen facilitated the O2– generation. Meanwhile, the rutile phase enriched with Ti3+ could effectively activate the antibiotics to promote the direct h+ mediated oxidation. Such integration of unique atomic vacancies prevent defects from becoming electron-hole recombination centers and consequently extend the lifetime of the photoexcited charge carrier. The degradation mechanism of oxytetracycline was thoroughly examined by ultra-high resolution electrospray time-of-flight mass spectrometry and Fukui function, while the ecological structure–activity relationships program assessed the toxicity of contaminant to the environment. Milewhile, a continuous water treatment apparatus employing the catalytic tubes as reactors was established and demonstrated a ∼ 95 % OTC degradation under the natural sunlight adopting river water as the background. The experimental studies also claimed that ∼ 90 % of the initial activity could be retained after 100 cycles reuse, which permits their great potential for the applicational scenarios.

Inner Sphere Adsorption Mechanisms for Arsenate and Lead on Goethite: Theoretical Implications in Contaminated Soil Recovery

ABSTRACT Studies that do not separate the adsorption of toxic elements and compounds by outer and inner spheres can lose precision regarding the potential pollution of the water table. We sought to establish details of inner sphere adsorption (ISA) mechanisms of arsenate (H2AsO4 −) and lead (Pb2+) on synthetic goethite under different experimental conditions: pH 5.0 and 9.0; purified and unpurified samples; different contact times (24 and 240 hours). Goethite (Gt) was saturated separately with Pb and arsenate (noncompetitive adsorption) and the outer sphere forms was previously removed. The ISA of Pb (maximum of 67,682 mg kg−1) was more intense than that of As (maximum of 4,492 mg kg−1). ISA of arsenate on goethite was dependent on the contact time and was more intense in acidic soils due to the greater possibility of the occurrence of biprotonated ferrol groups (Fe-OH2 +0.5) on goethite surface. The high negative charge density at the surface of the H2AsO4 − tetrahedron favored its ISA. On the other hand, the lower the level of ISA, the greater binding energy on goethite or adsorption stability of H2AsO4 −. The highest ISA of Pb occurred at the highest pH, when the hydroxylated species PbOH+ preferentially binds to oxygen from the deprotonated ferrol group (Fe-O−1.5), without the need for ligand exchange. The proposal mechanisms of inner sphere adsorption allow better understanding of the recovery actions of contaminated soils rich in Fe and Al oxides.

Doubly heavy tetraquark states in the constituent quark model using diffusion Monte Carlo method

We use the diffusion Monte Carlo (DMC) method to calculate the doubly heavy tetraquark Tcc system in two kinds of constituent quark models, the pure constituent quark model AL1/AP1 and the chiral constituent quark model. When the discrete configurations are complete and no spatial clustering is predetermined, the AL1/AP1 model gives an energy of Tcc close to the DD* threshold, and the chiral constituent quark model yields a deeply bound state. We further calculate all doubly heavy tetraquark systems with JP=0+,1+,2+, and provide the binding energies of systems with bound states. The I(JP)=0(0+) bcn¯n¯, 0(1+) bbn¯n¯, 0(1+) bcn¯n¯, 12(1+) bbs¯n¯ systems have bound states in all three models. Since the DMC method has almost no restriction on the spatial part, the resulting bound states have greater binding energies than those obtained in previous works. Published by the American Physical Society 2024

In-situ methyl red doped MoS2 field effect transistor made by atomically thin MoS2 channel

Here we present the effects of Methyl Red (MR) doping on the electrical properties of the MoS2 field effect transistor (FET) in in-situ experimental system where the doping and electrical measurement are carried out in a single ultra-high vacuum chamber. A single-layered MoS2 flake was used as channel material for the FET preparation. N-type doping by MR was confirmed by the left shift of threshold voltage (Vth) and the surface vibrational change measured by Raman spectroscopy. The n-doping by MR is implied by the Fermi level shift towards greater binding energy with MR coverage, as proven by an X-ray photoelectron spectroscopy (XPS) measurement. It is estimated from XPS that the MoS2-FET device may detect the doping effect from the sub-monolayer MR. MR was detected on the MoS2 surface by the Time-of-Flight Secondary Ionization Mass Spectroscopy (ToF-SIMS). The findings may pave the way for innovations in electronic device design, with potential implications for fields ranging from nanoelectronics to sensor technology.

DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid

We report a DFT study on the solvation of bare rare-earth (RE) cations [Nd(III) and Yb(III)] in the room-temperature ionic-liquid (RTIL) based on 1,3-dimethyl-imidazolium+, PF6−, [MMI][PF6]. In the present article, we aim to investigate whether the chosen RTIL can preferentially solvate any of the RE cations under study. First, the RTIL binding to the RE cation is studied in the gas phase, and then explored with continuum solvation model employing RTIL parameters. First, we considered the formation of the first solvation shell, where the PF6− anions directly bond with the Ln(III) cation. We then further surrounded the first solvation shell with [MMI]+ cations to form the second solvation shell. The stability of PF6− coordinated complexes is studied by calculating the binding energy values. The number of PF6− anions for both Ln(III) cations starts with three ligands and goes until the maximum binding energy in the RTIL medium is reached. The coordination number and binding modes of PF6− depend on the size of the RE cation. Comparing the binding energy values between the RE cations for the first solvation shell complexes, it is noticed that Yb-complexes have relatively greater binding energy than Nd-complexes. We have further performed a Boltzmann population analysis to find out the most dominant conformer among each category of PF6− coordinated complexes. A study using Natural Population Analysis shows that after complexation with PF6− the charge on the Yb-centers lower to a greater extent than Nd-centers, implying stronger bonding between Yb and PF6−, which is in harmony with the binding energy analysis. Overall, the computational investigation provides an in-depth understanding of the complexation phenomena of RE cations in RTIL, which can be useful for the practical separation of RE cations using RTIL.

Evaluation of Supervised Machine Learning Algorithms and Computational Structural Validation of Single Nucleotide Polymorphisms Related to Acute Liver Injury with Paracetamol.

To identify single nucleotide polymorphisms (SNPs) of paracetamol-metabolizing enzymes that can predict acute liver injury. Paracetamol is a commonly administered analgesic/antipyretic in critically ill and chronic renal failure patients and several SNPs influence the therapeutic and toxic effects. To evaluate the role of machine learning algorithms (MLAs) and bioinformatics tools to delineate the predictor SNPs as well as to understand their molecular dynamics. A cross-sectional study was undertaken by recruiting critically ill patients with chronic renal failure and administering intravenous paracetamol as a standard of care. Serum concentrations of paracetamol and the principal metabolites were estimated. Following SNPs were evaluated: CYP2E1*2, CYP2E1_-1295G>C, CYP2D6*10, CYP3A4*1B, CYP3A4*2, CYP1A2*1K, CYP1A2*6, CYP3A4*3, and CYP3A5*7. MLAs were used to identify the predictor genetic variable for acute liver failure. Bioinformatics tools such as Predict SNP2 and molecular docking (MD) were undertaken to evaluate the impact of the above SNPs with binding affinity to paracetamol. CYP2E1*2 and CYP1A2*1C genotypes were identified by MLAs to significantly predict hepatotoxicity. The predictSNP2 revealed that CYP1A2*3 was highly deleterious in all the tools. MD revealed binding energy of -5.5 Kcal/mol, -6.9 Kcal/mol, and -6.8 Kcal/mol for CYP1A2, CYP1A2*3, and CYP1A2*6 against paracetamol. MD simulations revealed that CYP1A2*3 and CYP1A2*6 missense variants in CYP1A2 affect the binding ability with paracetamol. In-silico techniques found that CYP1A2*2 and CYP1A2*6 are highly harmful. MD simulations revealed CYP3A4*2 (A>G) had decreased binding energy with paracetamol than CYP3A4, and CYP3A4*2(A>T) and CYP3A4*3 both have greater binding energy with paracetamol. Polymorphisms in CYP2E1, CYP1A2, CYP3A4, and CYP3A5 significantly influence paracetamol's clinical outcomes or binding affinity. Robust clinical studies are needed to identify these polymorphisms' clinical impact on the pharmacokinetics or pharmacodynamics of paracetamol.

Characterization of ZnO/rGO Nanocomposite and Its Application for Photocatalytic Degradation

Zinc oxide (ZnO) nanorods (NRs) with reduced graphene oxide (rGO) were successfully synthesized using a hydrothermal method with an additional spray coating. This paper focuses on the effect of rGO coating on charge transfer and interaction between ZnO and rGO that remarkably contributes to the enhancement of the electrical and optical properties of ZnO-based NRs. The synthesized ZnO/rGO nanocomposite was characterized using FESEM, PL spectroscopy and XPS. FESEM analysis results showed that the surface morphology of the synthesized NRs had a hexagonal rod structure covered with rGO layers on the tip of the rod. The Tauc Plot analysis revealed that the rGO layers reduced the bandgap of ZnO NRs from 3.25 eV to 3.17 eV, where the light absorption increased. The chemical composition, electronic state, and interactions between the elements in the ZnO NRs/rGO nanocomposites were investigated using XPS. The presence of oxygen species due to the rGO deposition layers is indicated by the shift of the peak position toward a greater binding energy. The hybridization of this semiconductor and graphene material reduced the bandgap and lowered the PL emission. Finally, the photocatalytic activity of ZnO NRs/rGO has been studied for methylene blue degradation via oxidation. The results showed that the photocatalytic reaction rate constant of ZnO NRs/rGO > pristine ZnO NRs.

Paradigm of Well-Orchestrated Pharmacokinetic Properties of Curcuminoids Relative to Conventional Drugs for the Inactivation of SARS-CoV-2 Receptors: An In Silico Approach

To cure SARS-CoV-2 infection, the repurposing of conventional antiviral drugs is currently advocated by researchers, though their action is not very effective. The present study, based on in silico methods, was intended to increase the therapeutic potential of conventional drugs: hydroxychloroquine (HCQ), favipiravir (FAV), and remdesivir (REM) by using curcuminoids like curcumin (CUR), bisdemethoxycurcumin (BDMC), and demethoxycurcumin (DMC) as adjunct drugs against SARS-CoV-2 receptor proteins, namely main protease (Mpro) and the S1 receptor-binding domain (RBD). The curcuminoids exhibited similar pharmacokinetic properties to the conventional drugs. The webserver (ANCHOR) predicted greater protein stability for both receptors with a disordered score (<0.5). The molecular docking study showed that the binding energy was highest (−27.47 kcal/mol) for BDMC toward Mpro receptors, while the binding energy of CUR (−20.47 kcal/mol) and DMC (−20.58 kcal/mol) was lower than that of HCQ (−24.58 kcal/mol), FAV (−22.87 kcal/mol), and REM (−23.48 kcal/mol). In the case of S1-RBD, CUR had the highest binding energy (−38.84 kcal/mol) and the lowest was in FAV (−23.77 kcal/mol), whereas HCQ (−35.87 kcal/mol) and REM (−38.44 kcal/mol) had greater binding energy than BDMC (−28.07 kcal/mol) and DMC (−30.29 kcal/mol). Hence, this study envisages that these curcuminoids could be employed in combination therapy with conventional drugs to disrupt the stability of SARS-CoV-2 receptor proteins.

Molecular Docking Study of New Sorafenib Analogues as Platelet-Derived Growth Factor Receptor Inhibitors for the Treatment of Cancer.

Cancer is a disease triggered by an uncontrolled growth of a group of cells usually from a single cell. Chemotherapy is a common and systematic therapy that involves the use of anticancer drugs also known as chemotherapeutical agents to treat cancer. Tyrosine kinases are a subset of protein kinases that are a family of over 90 enzymes that selectively phosphorylate tyrosine residues in various substrates. Receptors with internal tyrosine kinase activity mediate the actions of several growth factors, differentiation factors, and hormones, resulting in the reproduction and differentiation of the affected cells. In the fight against cancer, the platelet-derived growth factor receptor has emerged as a novel target via inhibition of this receptor resulting in the inhibition of tyrosine kinase cascade. Docking investigations were conducted using the Genetic Optimization for Ligand Docking (GOLD) Suite (v. 5.7.1) from the Cambridge Crystallographic Data Center. A high-definition X-ray crystallography of the platelet-derived growth factor protein [Protein Data Bank (PDB) ID 6JOL] was downloaded from the website PDB with a resolution of 2 A. Compounds II, III, VII, and VIII have greater binding energies than the GOLD standard medication sorafenib, which gives Piecewise Linear Potential (PLP) fitness value (85.3). Other ligands exhibit good inhibitory action and docking scores comparable to that of the reference ligand sorafenib.

Study on compatibility mechanism of plasticizer and asphalt based on molecular dynamics

This work aims to reveal the compatibility mechanism of different plasticizers with the base asphalt using molecular dynamics (MD) simulation. For this purpose, four kinds of plasticizers were chosen, namely dioctyl phthalate (DOP), dioctyl adipate (DOA), acetyl tributyl citrate (ATBC), and trioctyl trimellitate (TOTM). The compatibility between those plasticizers and the asphalt was evaluated by various MD simulation parameters, including electric dipole moment, solubility parameters, and binding energy, and the simulation results were verified using macroscopic tests. The results show that the four plasticizers are effectively miscible with asphalt within the temperature range of 130 °C to 170 °C. The optimal temperatures for DOP, DOA, ATBC, and TOTM in modified asphalt preparation are 140 °C, 130 °C, 140 °C, and 150 °C respectively. The saturate component is more miscible with weak polar plasticizers, while the other three asphalt components are more miscible with strong polar plasticizers. TOTM has the best stability in combination with asphalt and ATBC has the worst. Aromatics and saturates have better torsional and bending deformation ability, and are more likely to form stable blending systems with strong polar plasticizers. Asphaltenes and resins have more stable benzene ring structures, they have greater binding energy with DOA, which is chain-variable and weakly polarized.

Targeting M-Ras and Raf kinases by dual allosteric inhibitors.

We report on a computational design of novel druglike small molecules that could allosterically bind both M-Ras and B/C-Raf kinases. The Ras kinases participate in cellular signal transmission leading to cell growth. Mutations can make Ras kinases continually activated, leading to cancer. Ras proteins activate the Raf kinases, which stimulate MAPK pathways involved in the cell cycle. Many drugs are MAPK inhibitors. However, bypass signaling frequently develops leading to drug resistance. B-Raf kinase inhibitors effectively inhibit the ERK kinase within MAPK in B-Raf-mutant cancers. However, they can also stimulate the C-Raf activation in Ras-mutated cancers. Cancers with Ras mutations can switch their signaling from B-Raf to C-Raf, leading to cancer progression. M-Ras is a non-classical Ras variant, which can compensate for mutated classical Ras kinases (H/K/N), leading to bypass signaling. Thus, M-Ras is a suitable target for small-molecule inhibitors. Most inhibitors bind to the kinases’ catalytic sites, which are similar in various kinases and, thus, difficult to target specifically. Allosteric sites differ in kinases, allowing for selective binding. We analyzed the M-Ras and B/C-Raf allosteric binding sites using the Deep View program. New putative small-molecule inhibitors were designed by systematic alterations of known inhibitors. The druglike properties of the designed molecules were found by the DataWarrior and Molinspiration programs. The molecules with optimal druglike properties and no implied toxicities were docked to M-Ras and B/C-Raf in ArgusLab. Their binding energies were calculated. Two designed molecules were found to bind allosterically to both B/C-Raf and M-Ras with greater binding energies and improved druglike properties than the known single-kinase inhibitors. This study, together with previous experimental findings, suggests that the molecules designed here may be successful allosteric B/C-Raf and M-Ras inhibitors with improved therapeutic results in cancers with mutated Ras or Raf.

Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes.

Poor mood, lack of pleasure, reduced focus, remorse, unpleasant thoughts, and sleep difficulties are all symptoms of depression. The only approved treatment for children and adolescents with major depressive disorder (MDD) is fluoxetine hydrochloride (FXN), a serotonin selective reuptake inhibitor antidepressant. MDD is the most common cause of disability worldwide. In the present research, picric acid (PA); dinitrobenzene; p-nitro benzoic acid; 2,6-dichloroquinone-4-chloroimide; 2,6-dibromoquinone-4-chloroimide; and 7,7′,8,8′-tetracyanoquinodimethane were used to make 1:1 FXN charge-transfer compounds in solid and liquid forms. The isolated complexes were then characterized by elemental analysis, conductivity, infrared, Raman, and 1H-NMR spectra, thermogravimetric analysis, scanning electron microscopy, and X-ray powder diffraction. Additionally, a molecular docking investigation was conducted on the donor moiety using FXN alone and the resulting charge transfer complex [(FXN)(PA)] as an acceptor to examine the interactions against two protein receptors (serotonin or dopamine). Interestingly, the [(FXN)(PA)] complex binds to both serotonin and dopamine more effectively than the FXN drug alone. Furthermore, [(FXN)(PA)]–serotonin had a greater binding energy than [FXN]–serotonin. Theoretical data were also generated by density functional theory simulations, which aided the molecular geometry investigation and could be beneficial to researchers in the future.

Systematic evaluation of chiral fungicide penflufen for the bioactivity improvement and input reduction using alphafold2 models and transcriptome sequencing

Traditional risk assessment of pesticide concludes at the racemic level, which is often incomprehensive. In this study, systematic studies on environmental stability, bioactivity, and ecotoxicological effects of fungicide penflufen were carried out at the enantiomeric level. The single-enantiomer of penflufen was successfully separated and prepared, and their stability was verified in different environmental matrices. Meanwhile, bioactivity test indicated that S-(+)-penflufen had increased bioactivity with its bioactivities against Rhizoctonia solani, Fusarium oxysporum, and Fusarium moniliforme being factors of 7.8, 1.8, and 4.7, respectively greater than those of R-(-)-penflufen. Molecular docking results showed the strong hydrogen bond interactions with Leu300, enantiomer-specific hydrophobic interactions with Cys299, Arg91, and His93, and the greater binding energy between S-(+)-penflufen and succinate dehydrogenase of Rhizoctonia solani caused the selective bioactivity. Additionally, two enantiomers showed low acute toxicity whereas selective sub-chronic toxicity to earthworms. In sub-chronic toxicity test, the accumulated enantiomers caused abnormalities in intestinal tract structure, enzyme activities, and gene expression of earthworms, especially in the S-(+)-penflufen treatment. The selective interactions between penflufen enantiomers and key proteins were elucidated using molecular docking, which may be the main reason of stereoselective subchronic toxicity. S-(+)-penflufen has high bioactivity and low acute risk, it has great potential for development.

Anti-Inflammatory and Anti-Rheumatic Potential of Selective Plant Compounds by Targeting TLR-4/AP-1 Signaling: A Comprehensive Molecular Docking and Simulation Approaches.

Plants are an important source of drug development and numerous plant derived molecules have been used in clinical practice for the ailment of various diseases. The Toll-like receptor-4 (TLR-4) signaling pathway plays a crucial role in inflammation including rheumatoid arthritis. The TLR-4 binds with pro-inflammatory ligands such as lipopolysaccharide (LPS) to induce the downstream signaling mechanism such as nuclear factor κappa B (NF-κB) and mitogen activated protein kinases (MAPKs). This signaling activation leads to the onset of various diseases including inflammation. In the present study, 22 natural compounds were studied against TLR-4/AP-1 signaling, which is implicated in the inflammatory process using a computational approach. These compounds belong to various classes such as methylxanthine, sesquiterpene lactone, alkaloid, flavone glycosides, lignan, phenolic acid, etc. The compounds exhibited different binding affinities with the TLR-4, JNK, NF-κB, and AP-1 protein due to the formation of multiple hydrophilic and hydrophobic interactions. With TLR-4, rutin had the highest binding energy (−10.4 kcal/mol), poncirin had the highest binding energy (−9.4 kcal/mol) with NF-κB and JNK (−9.5 kcal/mol), respectively, and icariin had the highest binding affinity (−9.1 kcal/mol) with the AP-1 protein. The root means square deviation (RMSD), root mean square fraction (RMSF), and radius of gyration (RoG) for 150 ns were calculated using molecular dynamic simulation (MD simulation) based on rutin’s greatest binding energy with TLR-4. The RMSD, RMSF, and RoG were all within acceptable limits in the MD simulation, and the complex remained stable for 150 ns. Furthermore, these compounds were assessed for the potential toxic effect on various organs such as the liver, heart, genotoxicity, and oral maximum toxic dose. Moreover, the blood–brain barrier permeability and intestinal absorption were also predicted using SwissADME software (Lausanne, Switzerland). These compounds exhibited promising physico-chemical as well as drug-likeness properties. Consequently, these selected compounds portray promising anti-inflammatory and drug-likeness properties.

Understanding the Accelerated Sodium-Ion-Transport Mechanism of an Interfacial Modified Polyacrylonitrile Separator

Sodium-ion batteries (SIBs) are considered as the most attractive candidates for large-scale energy storage systems owing to their low cost and abundant reserves. They need a special separator with rapid Na+ transport for a satisfactory power performance. Herein, an alkaline-solution-treated electrospun polyacrylonitrile separator with an in situ chemical-grafted graphene oxide (denoted as M-PAN-GO) is prepared via regulating the interfacial group. The increased amount and variety of oxygen-containing polar groups −COO–, −COOH–, and −OH in the M-PAN-GO separator not only increase the number of active sites for bonding and transferring Na+ but also produce more H-bonds that impede the migration of PF6–. The obtained M-PAN-GO separator displayed accelerated transmission of Na+ and Li+, and the Na+ transference number is larger than that of Li+ owing to a more efficient binding that can be formed between oxygen-containing functional groups and Na+. DFT calculations demonstrate that a greater binding energy is favorable to binding and promoting ion transport in a certain range. Along with the M-PAN-GO separator’s desolvation capability, high Na+ transference number (0.70) and ion conductivity (4.53 mS cm–1) of the M-PAN-GO separator in 1 M NaPF6 EC DMC electrolyte are obtained. The Na|Na3V2(PO4)3 cells assembled with the M-PAN-GO separator have a superior polarization voltage of 0.76 V rather than 0.97 V at 4 C in SIBs. This work provides a potential high-performance separator for SIBs and lithium-ion batteries.

WITHDRAWN: Utility of Warped C80H30 nanographene for removal of toxic heavy metal ions from wastewater

The removal of heavy metal ions from wastewater has been a global issue as such ions pose significant health and environmental impacts. Drawing on a nanographene (NG), the present study employs density functional theory (DFT) to evaluate an effective heavy metal removal method for the purpose of removing Pb 2+ , Hg 2+ , and Cd 2+ ions from wastewater. NG was found to have high effectiveness and efficiency in capturing the heavy metals of aqueous media. Furthermore, the adsorption of Pb 2+ , Hg 2+ , and Cd 2+ ions was found to have the capability of diminishing the significant pristine NG (HOMO-LUMO) gap. The findings showed larger cation-NG charge transfers and greater binding energy in cation-NG systems that have larger transport rates of electrons. According to the time-dependent DFT results, the complexes under study were found to have “ligand-to-metal charge transfer” excitations. As a result, the theoretical findings of the present work could contribute to experimental works on identifying NG-based efficient and effective substances for the removal of contaminants from wastewater. • The first DFT study on the adsorption of pollutant Cd 2+ , Hg 2+ , and Pb 2+ ions on NG layer. • Detailed analysis of possible charge transfers between the cations and the NG. • TD-DFT analysis showed “ligand to metal charge transfer” excitations for the complexes.

Newly described antioxidant disecolactonic ergosteroids from marine cuttlefish Sepia pharaonis: Pharaonoids A-B as prospective carbohydrate digestive enzyme inhibitors

Biochemical investigation of crude solvent extract of pharaoh cuttlefish Sepia pharaonis (family Sepiidae) led to the isolation of two undescribed disecolactonic ergosteroids, pharaonoids A-B. The compounds were characterized as 11β-acteoxy-7α-hydroxy-19-Nor-1,10:9,10-disecoergosta-3-ene-61-oxa-1-one (pharaonoid A) and 11β-hydroxy-19-Nor-1,10:9,10-disecoergosta-3-ene-61-oxa-1-one (pharaonoid B) in conjunction with spectroscopic analysis encompassing one and two-dimensional nuclear magnetic resonance and mass spectrometric analyses. Pharaonoid A, bearing an acetoxy and hydroxyl groups, respectively at C-11 and C-7 positions exhibited considerably greater inhibition potential against carbohydrate hydrolysing enzymes α-amylase (IC50 1.14 mM) and α-glucosidase (IC50 1.23 mM) than those displayed by pharaonoid B (IC50 1.49/1.38 mM), and was proportionate with those exhibited by standard drug acarbose (IC50 0.60 and 0.40 mM, respectively), thereby recognizing the anti-hyperglycemic potential of pharaonoid A. Promising anti-oxidant property for pharaonoid A (IC50 ∼ 1 mM) could conceivably corroborate its attenuation potential against carbohydrate digestive enzymes. Greater electronic parameters along with optimum lipophilic-hydrophobic balance of pharaonoid A were directly corroborated to the anti-carbolytic properties occurring via transcellular mechanism. Greater binding energies (−9.50 kcal mol−1) and inhibition constant (Ki 48.21 nM) at the active site of α-amylase enzyme were displayed by pharaonoid A than those exhibited by its B analogue. Promising bioactive properties of the disecolactonic steroids isolated from the marine pharaoh cuttlefish are anticipated to be utilized as functional food components and potential nutraceuticals against oxidative stress and hyperglycemic disorders.