Nephroprotective Effect of Hibiscus Sabdariffa Leaf Flavonoid Extracts via KIM-1 and TGF-1ß Signaling Pathways in Streptozotocin-Induced Rats.

Diabetes-induced kidney damage represents a substantial health hazard, emphasizing the imperative to explore potential therapeutic interventions. This study investigates the nephroprotective activity of flavonoid-rich extracts from Hibiscus sabdariffa leaves in streptozotocin-induced diabetic rats. The flavonoid-rich extracts of H. sabdariffa leaves was obtained using a standard procedure. The animals were induced with streptozotocin and thereafter treated with both low (LDHSFL) and high doses (HDHSFL) of flavonoid-rich extracts from H. sabdariffa leaves and metformin (MET), and other groups are diabetic control (DC) and normal control (NC). The study assesses diverse renal parameters, encompassing kidney redox stress biomarkers, serum electrolyte levels, kidney inflammatory biomarkers, serum concentrations of creatinine, urea, and uric acid, kidney phosphatase activities, renal histopathology, and relative gene expressions of kidney injury molecule-1 (KIM-1) and transforming growth factor beta-1 (TGF-1ß), comparing these measurements with normal and diabetic control groups (NC and DC). The findings indicate that the use of extracts from H. sabdariffa leaves markedly (p < 0.05) enhanced renal well-being by mitigating nephropathy, as demonstrated through the adjustment of various biochemical and gene expression biomarkers, indicating a pronounced antioxidative and anti-inflammatory effect, improved kidney morphology, and mitigation of renal dysfunction. These findings suggest that H. sabdariffa leaf flavonoid extracts exhibit nephroprotective properties, presenting a potential natural therapeutic approach for the treatment of diabetic nephropathy.

One-Pot Synthesis of Amphipathic Esters for Demulsification of Water-in-Crude Oil Emulsions.

The current work aims to synthesize new amphipathic compounds, TGHA and PGHA, and investigate their demulsification performance (DP) in water-in-crude oil emulsions. Their chemical structures, thermal stability, interfacial activity, and micelle formation were investigated by different techniques. The bottle test method was used to investigate the effect of demulsifier concentration, water content, temperature, and demulsification time (DT) on the DP of TGHA and PGHA compared to a commercial demulsifier (CD). The results indicated that these parameters have a noticeable impact on the DP of TGHA and PGHA. The results also showed that TGHA exhibited higher DP than PGHA at all investigated parameters, which could be explained by increasing its hydrophobicity due to lower oxyethylene units in its structure than PGHA. An increase in these units means increased hydrophilicity, which led to obstruction of PGHA molecule diffusion in crude oil as a continuous phase. Moreover, TGHA gave a comparable DP with CD, as it gave a higher DP and shorter DT than CD at a higher water content (50%), while the latter achieved the highest DP and the shortest DT at a low water content (10%).

Redefining Chalcone Synthesis: Aldol Adduct Elimination for the Rapid Access to Thienyl Chalcones.

This paper introduces a unique and novel method for synthesizing thienyl chalcones using iron oxide nanoparticles (FeONPs) as a heterogeneous catalyst. It stands out as a rare example in the literature for the synthesis of these chalcones from 1,3-diketones and various aromatic aldehydes. The magnetic FeONPs employed as the catalyst bring several advantages, including their efficiency, affordability, and ecofriendly nature, making them an attractive choice for producing thiophene chalcones. One noteworthy aspect of this methodology is the utilization of mild reaction conditions, which greatly simplify the operational aspects of the reaction. Synthesized chalcones were confirmed through the application of various techniques, proton-NMR, 13C NMR, mass spectrometry, and single-crystal X-ray diffraction analysis. These analyses provide valuable insights into the chemical compositions and structural characteristics of the synthesized compounds. Significantly, this methodology is reported for the first time in the literature, indicating its novelty and contribution to the field of chalcone synthesis.

Unveiling the multifaceted incorporation of Musa acuminata peduncle juice as a bio-corrosion inhibitor of mild steel in seawater-simulated solution.

This work assessed the ability of Musa acuminata peduncle juice extract to sustainably inhibit mild steel under salinized conditions. The effort sought to ascertain the new active material's inhibitory efficacy for inhibiting metal corrosion in seawater. M. acuminata peduncle juice was extracted from the M. acuminata peduncle. The functional group of the M. acuminata pedal juice was determined using Fourier transform infrared spectroscopy. The corrosion behavior was assessed using electrochemical impedance spectroscopy and potentiodynamic polarization by varying the M. acuminata peduncle juice at 0.1, 0.2, and 0.3 g L-1 for 300 K, 310 K, and 320 K, respectively. Scanning electron microscopy provided an image of the surface morphology of mild steel. Reduced corrosion current (icorr) was observed when M. acuminata pedal juice was present according to potentiodynamic polarization and studies. Moreover, adding M. acuminata peduncle juice increases resistance capacity transfer (Rct). The potentiodynamic polarization approach was used to obtain the optimum inhibitory efficiency (%IE) at 0.3 g L-1 doses with 88.0% efficiency at 300 K. The addition of M. acuminata peduncle juice results in a smoother, mild steel morphology than the surface without inhibitor additions. The molecules of active chemicals adhering to the steel surface were linked to increased corrosion inhibition. The study's findings demonstrated that M. acuminata peduncle juice is a promising biomaterial for mild steel corrosion inhibitors in a salty environment.

SYNTHESIS OF SOME NOVEL THIOPHENE ANALOGUES AS POTENTIAL ANTICANCER AGENTS.

The aim of this study involves the synthesis novel thiophene analogues that can be used as anticancer medications through a strategic multicomponent reaction connecting ethyl 4-chloroacetoacetate (1), phenyl isothiocyanate, and a series of active methylene reagents, including ethyl acetoacetate (2), malononitrile, ethyl cyanoacetate, cyanoacetamide 6a-c, N-phenyl cyanoacetamide derivatives 13a-c, and acetoacetanilide derivatives 18. This reaction was facilitated by dry dimethylformamide with a catalytic quantity of K2CO3. The resultant thiophene derivatives were identified as 4, 8a-b, 9, 12a-d, 15a-c, and 20a-b. Further reaction of compound 4 with hydrazine hydrate yielded derivative 5, respectively. When compound 1 was refluxed with ethyl 3-mercapto-3-(phenylamino)-2-(p-substituted phenyldiazenyl)acrylate 10a-e in the presence of sodium ethoxide, it produced thiophene derivatives 12a-d. Comprehensive structural elucidation of these newly synthesized thiophene-analogues was accomplished via elemental and spectral analysis data. Furthermore, the study delves into the cytotoxicity of the newly synthesized thiophenes was evaluated using the HepG2, A2780, and A2780CP cell lines. The amino-thiophene derivative 15b exhibited an increased growth inhibition of A2780, and A2780CP with IC50 values 12±0.17, and 10±0.15 µM, respectively compared to Sorafenib with IC50 values 7.5±0.54 and 9.4±0.14. This research opens new avenues for developing thiophene-based anticancer agents.

Individual and Simultaneous Electrochemical Detection of Allura Red and Acid Blue 9 in Food Samples Using a Novel La2YCrO6 Double Perovskite Decorated on HLNTs as an Electrocatalyst.

The present study involved the synthesis of La2YCrO6 double perovskites using a sol-gel approach. Additionally, a sonication method was implemented to prepare La2YCrO6 double perovskites decorated on halloysites (La2YCrO6/HLNTs). The La2YCrO6/HLNTs exhibited remarkable conductivity, electrocatalytic activity, and rapid electron transfer. It is imperative to possess these characteristics when overseeing the concurrent identification of Allura red (AR) and acid blue 9 (AB) in food samples. The development of the La2YCrO6/HLNTs was verified through the utilization of diverse approaches for structural and morphological characterization. The electrochemical techniques were employed to evaluate the analytical techniques of La2YCrO6/HLNTs. Impressively, the La2YCrO6/HLNTs demonstrated exceptional sensitivity, yielding the lowest detection limit for AR at 8.99 nM and AB at 5.14 nM. Additionally, the linear concentration range was 10-120 nM (AR and AB). The sensor that was developed exhibited remarkable selectivity, and the feasibility of AR and AB in the food sample was effectively monitored, resulting in satisfactory recoveries.

Development of a Highly Sensitive Electrochemical Sensor Using Sm2CuZrO6 Double Perovskite as an Electrocatalyst for Determination of Risperidone Antipsychotic Drug in Tablet Samples.

In this study, the preparation of Sm2CuZrO6 double perovskites was carried out through the utilization of a sol-gel technique. The Sm2CuZrO6 displayed notable conductivity, impressive electrocatalytic activity, and rapid electron transfer. The monitoring of risperidone (RIS) in tablet samples is greatly influenced by these properties. Various techniques for structural and morphological characterization were employed to confirm the formation of Sm2CuZrO6. The electrochemical properties of Sm2CuZrO6 were assessed through utilization of cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and linear sweep voltammetry (LSV). Interestingly, the Sm2CuZrO6 exhibited a remarkable wide linear range of 50-500 nM, along with a detection limit of 10.62 nM. Notably, it demonstrated a sensitivity of 0.4038 µA µM-1 cm-2. The constructed sensor demonstrated noteworthy selectivity, stability, and repeatability. To assess the practicality of RIS, its performance was monitored in the tablet sample, resulting in satisfactory recoveries.

Efficient Oil Spill Uptake Using Surface-Modified Magnetite Nanoparticles with PET Waste Derivatives.

This work deals with poly(ethylene terephthalate) waste as a precursor to synthesize new cross-linked poly(ionic liquids) (CLPILs). The newly synthesized CLPILs, VPCT-Cl and VPCT-AA, were used for magnetite nanoparticle surface modification, producing VCL/Fe3O4 and VAA/Fe3O4, respectively. The chemical structures of the CLPILs and surface-modified Fe3O4 were elucidated by Fourier transform infrared and X-ray diffraction. Additionally, the particle size, zeta potential (ζ), contact angle, and magnetic properties of VCL/Fe3O4 and VAA/Fe3O4 were investigated using different techniques. Furthermore, the performance of these nanoparticles for oil spill cleanup was evaluated using various influencing factors, e.g., the contact time and the Fe3O4/crude oil ratio. VCL/Fe3O4 and VAA/Fe3O4 showed excellent performance in oil spill cleanup. The data showed that the performance increased with the contact time and the Fe3O4 ratio. Furthermore, the reusability of VCL/Fe3O4 and VAA/Fe3O4 over four cycles was also explored. The reusability data indicated that reused VCL/Fe3O4 and VAA/Fe3O4 showed promising performance in oil spill cleanup.

Non-Steroidal Anti-Inflammatory Drug Effect on the Binding of Plasma Protein with Antibiotic Drug Ceftazidime: Spectroscopic and In Silico Investigation.

The coexistence of ceftazidime, which is a popular third-generation of cephalosporin antibiotic, with ubiquitous paracetamol or acetaminophen, is very likely because the latter is given to the patients to reduce fever due to bacterial infection along with an antibiotic such as the former. Therefore, in this study, we investigated the detailed binding of ceftazidime with plasma protein, human serum albumin (HSA), in the absence and presence of paracetamol using spectroscopic techniques such as fluorescence, UV-visible, and circular dichroism, along with in silico methods such as molecular docking, molecular dynamics simulations, and MM/PBSA-based binding free energy analysis. The basic idea of the interaction was attained by using UV-visible spectroscopy. Further, fluorescence spectroscopy revealed that there was a fair interaction between ceftazidime and HSA, and the mechanism of the quenching was a dynamic one, i.e., the quenching constant increased with increasing temperature. The interaction was, primarily, reinforced by hydrophobic forces, which resulted in the partial unfolding of the protein. Low concentrations of paracetamol were ineffective in affecting the binding of ceftazidime with has; although, a decrease in the quenching and binding constants was observed in the presence of high concentrations of the former. Competitive binding site experiments using warfarin and ibuprofen as site markers revealed that ceftazidime neither binds at drug site 1 or at drug site 2, articulating another binding site, which was confirmed by molecular docking simulations.

Comparative Surface Study of Ru/Cu- and Ag/Cu-Doped RHS Catalysts from Waste Biomass for Biofuel Application.

The present study compares the surface, textural, and catalytic properties of porous silica doped with bimetallic metal ions that was made from rice husk (RH) biomass. Due to the use of a surfactant during the synthesis process, porous RH-silica (RHS) was derived. In situ doping of silver/copper and ruthenium/copper has been achieved via the xerogel and hydrogel formation methods. The prepared catalysts have been analyzed by various methods, such as surface area and narrow pore size distribution, to confirm their porosity. Powder X-ray diffraction, Fourier transform infrared, and electron microscopy examination were further performed for physicochemical characterization of the synthesized materials. Transmission electron microscopy images showed that ruthenium and copper ions were incorporated perfectly, forming a hexagonal mesoporous (MCM-41) texture due to hydrogel formation and the method of preparation. Copper oxide nanoparticles with silver incorporation in RHS form cube-shaped particles for CuO formation on the surface of the silica matrix instead due to the method of preparation. In this case, ruthenium/copper-doped porous silica forms hexagon-shaped particles of RuO formation in the mesoporous matrix. Finally, the acetylation of glycerol using acetic acid on as-prepared catalysts has been studied. The catalytic activity increases with an increase in temperature and optimization of the molar ratio of glycerol and acetic acid. Increases in temperature result in higher selectivity toward triacetin formation instead of the conventional formation of monoacetin. Hence, we compared the surface physicochemical properties, catalytic conversion, and selectivity nature of bimetallic metal (Ru/Cu and Ag/Cu) ions incorporated in RHS prepared by different synthetic routes.

Spectroscopic and Molecular Docking Studies of the Interaction of Non-steroidal Anti-inflammatory Drugs with a Carrier Protein: an Interesting Case of Inner Filter Effect and Intensity Enhancement in Protein Fluorescence.

Interaction of diclofenac and indomethacin with lysozyme was studied using several spectroscopic and molecular docking methods. Difference UV-visible spectra showed that the absorption profile of lysozyme changed when both diclofenac and indomethacin were mixed with the former. The sequential addition of both drugs to the lysozyme solution caused the decrease of the intrinsic fluorescence of the latter, however, when the data were corrected for inner filter effect, an enhancement in the fluorescence of lysozyme was detected. Accordingly, the fluorescence enhancement data were analyzed using Benesi-Hildebrand equation. Both, diclofenac and indomethacin showed good interaction with lysozyme, although, the association constants of indomethacin were nearly two-fold higher as compared to that of diclofenac. The binding was slightly more spontaneous in case of indomethacin and the major forces involved in the binding of both drugs with lysozyme were hydrogen bonding and hydrophobic interactions. Secondary structural analysis revealed that both drugs partially unfolded lysozyme. Results obtained through molecular docking were also in good agreement with the experimental outcomes. Both, diclofenac and indomethacin, are bounded at the same site inside lysozyme which is located in the big hydrophobic cavity of the protein.

Surface-modified magnetite nanoparticles using polyethylene terephthalate waste derivatives for oil spill remediation.

This work aims at synthesizing new cross-linked poly ionic liquids, CPILs, VIMDE-Cl and CPIL, VIMDE-TFA, utilizing polyethylene terephthalate waste as a precursor and applying them to magnetite nanoparticles surface modification, producing surface-modified magnetite nanoparticles, SMNPs, VDCL/MNPs, and VDTA/MNPs, respectively. The structures of VIMDE-Cl and VIMDE-TFA, VDCL/MNPs, and VDTA/MNPs, were verified using different techniques. The particle sizes of SMNPs, VDCL/MNPs, and VDTA/MNPs, were evaluated with a transmission electron microscope and dynamic light scattering. The compatibility of VDCL/MNPs and VDTA/MNPs with crude oil components and their response to an external magnet were also measured using contact angle measurements and a vibrating sample magnetometer. The data confirmed the formation of SMNPs, nanosized structure, compatibility with oil components, and response to an external magnet. For that, VDCL/MNPs and VDTA/MNPs were applied for oil spill recovery using different SMNP : crude oil weight ratios. The impact of contact time on SMNPs' performance was also evaluated. The data indicated increased performance with an increase in SMNPs ratio, reaching maximum values of 99% and 96% for VDCL/MNPs and VDTA/MNPs, respectively, at SMNPs : crude oil ratio of 1 : 1. According to the results, the optimal contact time was 6 min, resulting in 89% and 97% performance for VDCL/MNPs and VDTA/MNPs at 1 : 4 SMNPs : crude oil ratio.

Probing the interaction of cephalosporin antibiotic "cefoperazone" with lysozyme using spectroscopic and in silico methods: Effect of paracetamol on binding.

The interaction of lysozyme with cefoperazone was studied by means of spectroscopic and computational approaches. The change in the UV-visible spectrum of lysozyme in presence of cefoperazone was an indication of the complex formation between them. Fluorescence spectroscopy suggested that there was a fair interaction between the protein and drug which was taken place via dynamic quenching mechanism and the binding ratio was approximately 1:1. The binding was energetically feasible and principally supported by the hydrophobic forces. CD spectroscopic studies have shown that cefoperazone induced the secondary structure of lysozyme by increasing the α-helical contents of the latter. In silico studies revealed that the large nonpolar cavity was the preferred binding site of cefoperazone within lysozyme and the interaction was taken place mainly through hydrophobic forces with small involvement of hydrogen bonding and electrostatic interactions which is in good agreement with the experimental analyses. Effect of paracetamol was also seen on the binding and it was found that paracetamol had a negative influence on the binding between cefoperazone and lysozyme.

Biosorption of Escherichia coli Using ZnO-Trimethyl Chitosan Nanocomposite Hydrogel Formed by the Green Synthesis Route.

In this study, we tested the biosorption capacity of trimethyl chitosan (TMC)-ZnO nanocomposite (NC) for the adsorptive removal of Escherichia coli (E. coli) in aqueous suspension. For the formation of ZnO NPs, we followed the green synthesis route involving Terminalia mantaly (TM) aqueous leaf extract as a reducing agent, and the formed ZnO particles were surface-coated with TMC biopolymer. On testing of the physicochemical characteristics, the TM@ZnO/TMC (NC) hydrogel showed a random spherical morphology with an average size of 31.8 ± 2.6 nm and a crystal size of 28.0 ± 7.7 nm. The zeta potential of the composite was measured to be 23.5 mV with a BET surface area of 3.01 m2 g-1. The spectral profiles of TM@ZnO/TMC NC hydrogel on interaction with Escherichia coli (E. coli) revealed some conformational changes to the functional groups assigned to the stretching vibrations of N-H, C-O-C, C-O ring, and C=O bonds. The adsorption kinetics of TM@ZnO/TMC NC hydrogel revealed the pseudo-second-order as the best fit mechanism for the E. coli biosorption. The surface homogeneity and monolayer adsorption of the TM@ZnO/TMC NC hydrogel reflects majorly the entire adsorption mechanism, observed to display the highest correlation for Jovanovic, Redlich-Peterson, and Langmuir's isotherm models. Further, with the use of TM@ZnO/TMC NC hydrogel, we measured the highest adsorption capacity of E. coli to be 4.90 × 10 mg g-1, where an in-depth mechanistic pathway was proposed by making use of the FTIR analysis.

Magnetically controlled drug delivery and hyperthermia effects of core-shell Cu@Mn3O4 nanoparticles towards cancer cells in vitro.

Recent increase in the integration of nanotechnology and nanosciences to the biomedical sector fetches the human wellness through the development of sustainable treatment methodologies for cancerous tumors at all stages of their initiation and progression. This involves the development of multifunctional theranostic probes that effectively support for the early cancer diagnosis, avoiding non-target cell toxicity, controlled and customized anticancer drug release etc. Therefore, to advance the field of nanotechnology-based sustainable cancer treatment, we fabricated and tested the efficacy of anticancer drug-loaded magnetic hybrid nanoparticles (NPs) towards in vitro cell culture systems. The developed conjugate of NPs was incorporated with the functions of both controlled drug delivery and heat-releasing ability using Mn3O4 (manganese oxide) magnetic core with Cu shell encapsulated within trimethyl chitosan (TMC) biopolymer. On characterization, the Cu@Mn3O4-TMC NPs were confirmed to have an approximate size of 130 nm with full agglomeration (as observed by the HRTEM) and crystal size of 92.95 ± 18.38 nm with tetragonal hausmannite phase for Mn3O4 spinel structure (XRD). Also, the UV-Vis and FTIR analysis provided the qualitative and quantitative effects of 5-fluororacil (5-Fu) anticancer drug loading (max 68 %) onto the Cu@Mn3O4-TMC NPs. The DLS analysis indicated for the occurrence of no significant changes to the particle size (around 100 nm) of Cu@Mn3O4-TMC due to the solution dispersion thereby confirming for the aqueous stability of developed NPs. In addition, the magnetization values of Cu@Mn3O4-TMC NPs were measured to be 34 emu/g and a blocking temperature of 42 K. Further tests of magnetic hyperthermia by the Cu@Mn3O4-TMC/5-Fu NPs provided that the heat-releasing capacity (% ΔT at 15 min) increases with that of increased frequency, i.e. 28 % (440 Hz) > 22.6 % (240 Hz) > 18 % (44 Hz), and the highest specific power loss (SPL) value observed to be 488 W/g for water. Moreover, the 5-Fu drug release studies indicate that the release is high at a pH of 5.2 and almost all the loaded drug is getting delivered under the influence of the external magnetic field (430 Hz) due to the influence of both Brownian-rotation and Néel relaxation heat-mediated mechanism. The pharmacokinetic drug release studies have suggested for the occurrence of more than one model, i.e. First-order, Higuchi (diffusion), and Korsemeyer-Peppas (non-Fickian), in addition to hyperthermia. Finally, the in vitro cell culture systems (MCF-7 cancer and MCF-10 non-cancer) helped to differentiate the physiological changes due to the effects of hyperthermia and 5-Fu drug individually and as a combination of both. The observed differences of cell viability losses among both cell types are measured and discussed with the expression of heat shock proteins (HSPs) by the MCF-10 cells as against the MCF-7 cancer cells. We believe that the results generated in this project can be helpful for the designing of new cancer therapeutic models with nominal adverse effects on healthy normal cells and thus paving a way for the treatment of cancer and other deadly diseases in a sustainable manner.

Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1,2-diamine with computational techniques.

The present study focuses on structural and chemical analyses of N-phenylmorpholine-4-carboxamide benzene-1,2-diamine (PMCBD) using quantum computational methods. The calculated bond angle, length, and dihedral angle between atoms were compared with measured values. The observed and stimulated FT-IR (Fourier Transform Infrared Spectroscopy) spectra parameters for vibrational wavenumbers and their associated PED (Potential Energy Distribution) values in percentage have been obtained from VEDA4 software. The electronic transitions of PMCBD were discussed by TD-SCF/DFT/B3LYP based on the 6-311++G(d,p) basis set with solvents such as chloroform, ethanol, and dimethyl sulfoxide (DMSO) and gas. Density functional computations were used to study the band energy between HOMO and LUMO using the B3LYP/6-311++G(d,p) level. Mulliken analysis and natural population analysis were used for a better understanding of charge levels on different atoms such as N, H and O. The natural bonding orbital (NBO) analysis proved helpful in studying molecular and bond strengths. (NBO). The ESP acquired data on the molecule's size, shape, charge density distribution, and chemical reactivity site. This was done by mapping electron density on the surface with electrostatic potential. Non-linear optical detection of PMCBD was also discussed. Aside from the electron localization function map, state densities are also mapped using Multiwfn software, a wave function analyzer.

The Health Risk and Source Assessment of Polycyclic Aromatic Hydrocarbons (PAHs) in the Soil of Industrial Cities in India.

Industrial areas play an important role in the urban ecosystem. Industrial site environmental quality is linked to human health. Soil samples from two different cities in India, Jamshedpur and Amravati, were collected and analyzed to assess the sources of polycyclic aromatic hydrocarbons (PAHs) in industrial areas and their potential health risks. The total concentration of 16 PAHs in JSR (Jamshedpur) varied from 1662.90 to 10,879.20 ng/g, whereas the concentration ranged from 1456.22 to 5403.45 ng/g in the soil of AMT (Amravati). The PAHs in the samples were dominated by four-ring PAHs, followed by five-ring PAHs, and a small percentage of two-ring PAHs. The ILCR (incremental lifetime cancer risk) of the soil of Amravati was lower compared to that of Jamshedpur. The risk due to PAH exposure for children and adults was reported to be in the order of ingestion > dermal contact > inhalation while for adolescents it was dermal contact > ingestion > inhalation in Jamshedpur. In contrast, in the soil of Amravati, the PAH exposure path risk for children and adolescents were the same and showed the following order: dermal contact > ingestion > inhalation while for the adulthood age group, the order was ingestion > dermal contact > inhalation. The diagnostic ratio approach was used to assess the sources of PAHs in various environmental media. The PAH sources were mainly dominated by coal and petroleum/oil combustion. As both the study areas belong to industrial sites, the significant sources were industrial emissions, followed by traffic emissions, coal combustion for domestic livelihood, as well as due to the geographical location of the sampling sites. The results of this investigation provide novel information for contamination evaluation and human health risk assessment in PAH-contaminated sites in India.

Synthesis and Performance of Two New Amphiphilic Ionic Liquids for Demulsification of Water-in-Crude Oil Emulsions.

This work aims to synthesize and apply two novel amphiphilic ionic liquids (AILs) for the demulsification of water-in-crude oil (W/O) emulsions. To do that, 4-tetradecylaniline (TA) and 4-hexylamine (HA) were etherified using tetrethylene glycol (TEG) in the presence of bis(2- chloroethoxyethyl)ether (BE) as a cross-linker, yielding corresponding ethoxylated amines TTB and HTB. The obtained ethoxylated amines TTB and HTB were quaternized with acetic acid (AA), obtaining corresponding AILs TTB-AA and HTB-AA. The chemical structures, surface tension (ST), interfacial tension (IFT), and micelle size were investigated with various techniques. The performance of TTB-AA and HTB-AA to demulsify W/O emulsions was investigated using different influencing factors, including the demulsifier concentration, water content, salinity, and pH. Additionally, the obtained results were compared with a commercial demulsifier. The results indicated that the demulsification performance (DP) increased as the demulsifier concentration increased and the water content decreased; however, increased salinity slightly improved the DP. The data also showed that the highest DPs were achieved at a pH of 7, which suggested a change in the chemical structure of these AILs at a lower and higher pH due to their ionic structure. Furthermore, TTB-AA demonstrated higher DP than HTB-AA, which could be explained by its higher ability to reduce IFT due to a longer alkyl chain than that of HTB-AA. Furthermore, TTB-AA and HTB-AA showed significant DP compared to the commercial demulsifier especially with W/O emulsions at low water content.

Molecular interaction of lysozyme with therapeutic drug azithromycin: Effect of sodium dodecyl sulfate on binding profile.

This paper describes an inclusive biophysical study elucidating the interaction of therapeutic drug azithromycin (Azith) with hen egg white lysozyme (HEWL). Spectroscopic and computational tools have been employed to study the interaction of Azith with HEWL at pH 7.4. The fluorescence quenching constant values (Ksv) exhibited a decrease with the increase in temperature which revealed the occurrence of static quenching mechanism between Azith and HEWL. The thermodynamic data demonstrated that hydrophobic interactions were predominantly involved in the Azith-HEWL interaction. The negative value of standard Gibbs free energy (ΔG°) stated that the Azith-HEWL complex formed via spontaneous molecular interactions. The effect of sodium dodecyl sulfate (SDS) surfactant monomers on the binding propensity of Azith with HEWL was insignificant at lower concentrations however the binding significantly decreased at increased concentrations of the former. Far-UV CD data revealed alteration in the secondary structure of HEWL in the presence of Azith and the overall HEWL conformation changed. Molecular docking results revealed that the binding of Azith with HEWL takes place through hydrophobic interactions and hydrogen bonds.

Detailed Experimental and In Silico Investigation of Indomethacin Binding with Human Serum Albumin Considering Primary and Secondary Binding Sites.

The interaction of indomethacin with human serum albumin (HSA) has been studied here considering the primary and secondary binding sites. The Stern-Volmer plots were linear in the lower concentration range of indomethacin while a downward curvature was observed in the higher concentration range, suggesting the presence of more than one binding site for indomethacin inside HSA due to which the microenvironment of the fluorophore changed slightly and some of its fraction was not accessible to the quencher. The Stern-Volmer quenching constants (KSV) for the primary and secondary sites were calculated from the two linear portions of the Stern-Volmer plots. There was around a two-fold decrease in the quenching constants for the low-affinity site as compared to the primary binding site. The interaction takes place via a static quenching mechanism and the KSV decreases at both primary and secondary sites upon increasing the temperature. The binding constants were also evaluated, which show strong binding at the primary site and fair binding at the secondary site. The binding was thermodynamically favorable with the liberation of heat and the ordering of the system. In principle, hydrogen bonding and Van der Waals forces were involved in the binding at the primary site while the low-affinity site interacted through hydrophobic forces only. The competitive binding was also evaluated using warfarin, ibuprofen, hemin, and a warfarin + hemin combination as site markers. The binding profile remained unchanged in the presence of ibuprofen, whereas it decreased in the presence of both warfarin and hemin with a straight line in the Stern-Volmer plots. The reduction in the binding was at a maximum when both warfarin and hemin were present simultaneously with the downward curvature in the Stern-Volmer plots at higher concentrations of indomethacin. The secondary structure of HSA also changes slightly in the presence of higher concentrations of indomethacin. Molecular dynamics simulations were performed at the primary and secondary binding sites of HSA which are drug site 1 (located in the subdomain IIA of the protein) and the hemin binding site (located in subdomain IB), respectively. From the results obtained from molecular docking and MD simulation, the indomethacin molecule showed more binding affinity towards drug site 1 followed by the other two sites.