Response Surface Methodology-Based Optimized Ultrasonic-Assisted Extraction and Characterization of Selected High-Value Components from Gemlik Olive Fruit.

This article presents an optimized ultrasound-assisted ethanolic extraction (UAEE) and characterization of selected high-value components from Gemlik olive fruit (GOF) harvested from Potohar region of Pakistan. Response surface methodology (RSM), involving central composite design (CCD), was applied to optimize the extraction variables i. e., temperature (25-65 °C), extraction time (15-45 min) and aqueous ethanol concentration (60-90 %) for optimal recovery of bioactives extract, total phenolic contents (TPC) and DPPH free radical scavengers. Under the optimized set of conditions such as 43 °C temperature, 32 min extraction time and 80 % aqueous ethanol, the best extract yield (218.82 mg/g), TPC (19.87 mg GAE/g) and DPPH scavenging activity (63.04 %) were recorded. A quadratic polynomial model was found to be reasonably fitted to the observed results for extract yield (p<0.0001 and R2 =0.9941), TPC (p<0.0001 and R2 =0.9891), and DPPH radical scavenging activity (p<0.0001 and R2 =0.9692). Potent phenolic compounds were identified by GC/MS in GOF extract and considerable amount of essential fatty acids were also detected. The current findings support the use of UAEE as an effective green route for optimized recovery of high-value components from GOF and hence its applications can be extended to functional food and nutra-pharmaceutical developments.

Chemical Characterization, Antioxidant, Antimicrobial, Cytotoxicity and in Silico Studies of Hexane Extract and Essential Oils from Citrus limon Leaves.

The present study investigates the chemical composition, antioxidant and antimicrobial bioactivities of essential oil and hexane extract from Citrus limon leaves. The isolation of essential oil was carried out using the Clevenger apparatus. The percentage yield of essential oil and hexane extract from Citrus limon leaves was 0.59 and 0.50 %, respectively. 2,2-Diphenyl-1-picrylhydrazyl (DPPH) scavenging assay highlighted that Citrus limon leaves essential oil (CLEO) and hexane extract exhibited the significant antioxidant potential of 69.64 and 67.55 %, respectively, compared to the BHT standard. Similarly, a significant inhibition in linoleic acid peroxidation was recorded in both CLEO (81.93 %) and hexane extract (50.34 %). Characterization of chemical constituents in CLEO and extract was executed using GC/MS, where Limonene was detected as a major compound in CLEO (60.52 %) and hexane extract (73.62 %). The haemolytic activity ranged from 2.46 to 5.75 % revealing negligible cytotoxicity of CLEO and hexane extract. In silico studies agree with the in vitro antimicrobial studies, where vinimalol, taraxasterol, and moretenol present in CLEO showed strong interactions/inhibition against dihydroorotase and DNA gyrase from E. coli, and the tyrosyl-tRNA synthetase and DNA gyrase from S. aureus. Based on the current data, it may be concluded that both CLEO and hexane extract possessed significant bioactivities, such as antimicrobial and antioxidant activity, with minimal cytotoxicity.

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor-acceptor-donor-π-acceptor (D-A-D-π-A) configured novel designed compounds, namely, Q3D1-Q3D3, Q4D1-Q1D2, and Q5D1. We further analyze the structure-property relationship between the quinoline-carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1-Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3-Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (ß) values of Q3D1-Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1-Q3D3, Q4D1-Q1D2, and Q5D1, may find their place in future hi-tech optical devices.

Extraction, purification and characterization of the crystallin protein of cataractous eye lens nucleus.

The purpose of this study is to separate and identify the crystallin protein present in the nucleus of a human cataractous eye lens. Cataractous lenses were collected from different eye hospitals from patients of different etiologies with ages between 40 and 80 years. Lens nucleus proteins were extracted into four fractions on the basis of their solubility in different media by applying a reported method. These fractions were buffer-soluble proteins (PS), urea-soluble proteins (PU), yellow fraction proteins (PY) and insoluble proteins (PI). All three soluble fractions were subjected to HPLC and GPC analysis. Both HPLC and GPC analysis showed that each fraction contains α-, ß- and γ-crystallins, a major class of protein present in the lenses of vertebrates. Various chromatographic parameters including precision, accuracy and linearity have been evaluated. Studies of water-insoluble crystallins using sodium dodecylsulphate polyacrylamide gel electrophoresis (SDS-PAGE) have demonstrated extreme homogeneity with evidence of major components with molecular masses of 18-70 kDa, similar to the crystallin of the water-soluble portion. The method was found to be suitable for the analysis of various isomers of crystallin protein present in human cataractous eye lens nuclei. The detailed results of the GPC are discussed. This study provides the first HPLC and GPC analysis of a human cataractous eye lens nucleus.

Photo-catalytic and biological applications of phyto-functionalized zinc oxide nanoparticles synthesized using a polar extract of Equisetum diffusum D.

In this study, zinc oxide nanoparticles (ZnO NPs) were fabricated using Equisetum diffusum D extract and their diverse properties and applications were studied. Phytochemical analysis confirmed the presence of phenols and flavonoids in the plant extract, playing a crucial role in the stabilization and reduction of the synthesized nanoparticles. The greenly synthesized ZnO NPs were characterized through a range of analytical techniques. UV-visible spectrophotometry has been employed to investigate their optical characteristics. FTIR spectroscopy was employed to identify the functional groups responsible for the synthesis of the ZnO NPs. The structural properties were evaluated using XRD. The morphology and size distribution of the synthesized NPs were examined using SEM, DLS, and elemental spectra evaluated using EDX. The charge that develops at the interface was analyzed using zeta potential which accounts for stability of the NPs. The ZnO NPs exhibited excellent photocatalytic degradation of cationic (methylene blue), anionic (methyl orange), and nonionic (p-nitrophenol) dyes under sunlight exposure with photocatalytic degradation of 85.61%, 79.10%, and 89.95% respectively. Additionally, the nanoparticles displayed antimicrobial activity against Gram-positive and Gram-negative bacteria, and noteworthy antioxidant potential. The anti-inflammatory activity of the ZnO NPs, attributed to their ability to inhibit protein denaturation, was dose-dependent. Overall, our findings highlight the versatile properties of the greenly synthesized ZnO NPs, showcasing their potential in environmental remediation, and antimicrobial formulations, and as promising candidates for further exploration in the biomedical fields, including drug delivery and therapeutics.

Assessment of pesticide induced inhibition of Apis mellifera (honeybee) acetylcholinesterase by means of N-doped carbon dots/BSA nanocomposite modified electrochemical biosensor.

This work describes the development and optimization of an electrochemical method to evaluate pesticide induced inhibition of honey bee (Apis mellifera) acetylcholinesterase (AChE) by means of acetylcholinesterase biosensor. The inhibition assay was based on the detection of changes in electrochemical activity of the enzyme caused by pesticide. As transducer, nitrogen doped carbon dots BSA (N-CD/BSA) nanocomposite electrodeposited on pencil graphite electrode was used to covalently immobilize AChE. The as-synthesized nanocomposite and fabricated electrodes were characterized for the structural, functional and electrochemical properties. Nanocomposite promoted the electron transfer reaction to catalyze the electro-oxidation of thiocholine and a large current response was obtained by cyclic voltammetry at 0.77 V, indicating successful immobilization of AChE. The sensitivity of Diazinon, an OP insecticide, for honeybee AChE was tested under optimal conditions and a linear response ranging 10-250 nM was obtained with a detection limit of 8.9 nM, and sensitivity 9 uA/nM/cm2. The method showed a good operational reproducibility and selectivity of biosensor. Further, the molecular docking provided additional support to the experimental data suggesting irreversible nature and contact toxicity of the pesticide for honey bee AChE. The developed biosensor has proved useful for the diazinon detection in wheat samples with 99% recovery rate.

An insect acetylcholinesterase biosensor utilizing WO3/g-C3N4 nanocomposite modified pencil graphite electrode for phosmet detection in stored grains.

This study was undertaken to assess the potential of Tribolium castaneum (Red flour beetle) acetylcholinesterase (Tc-AChE) based electrochemical biosensor integrating WO3/g-C3N4 nanocomposite modified Pencil graphite electrode to detect an organophosphate insecticide, Phosmet. The WO3/g-C3N4 nanocomposite provides a non-toxic, biocompatible surface for binding the enzyme on the electrode surface, attributed to its large surface area, high conductivity, and low ohmic resistance. The proposed biosensor shows a very good analytical performance with LOD 3.6 nM for Phosmet and effectively determined Phosmet in wheat with a 99% recovery rate. Furthermore, molecular docking deciphers the binding interactions of Phosmet with Tc-AChE using a modified AutoDock LGA algorithm and an AMBER03 force field in YASARA. The kinetic parameters strongly suggest the high potency of inhibitor with the enzyme. This study presents an adaptable, rapid, and straightforward approach that opens ways towards real progress in developing commercial biosensors for pesticide detection.

Structural modulation of π-conjugated linkers in D-π-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties.

A donor-π-acceptor type series of Triphenylamine-dicyanovinylene-based chromophores (DPMN1-DPMN11) was designed theoretically by the structural tailoring of π-linkers of experimentally synthesized molecules DTTh and DTTz to exploit changes in the optical properties and their nonlinear optical materials (NLO) behaviour. Density functional theory (DFT) computations were employed to understand the electronic structures, absorption spectra, charge transfer phenomena and the influence of these structural modifications on NLO properties. Interestingly, all investigated chromophores exhibited lower band gap (2.22-2.60 eV) with broad absorption spectra in the visible region, reflecting the remarkable NLO response. Furthermore, natural bond orbital (NBO) findings revealed a strong push-pull mechanism in DPMN1-DPMN11 as donor and π-conjugates exhibited positive, while all acceptors showed negative values. Examination of electronic transitions from donor to acceptor moieties via π-conjugated linkers revealed greater linear (〈α〉 = 526.536-641.756 a.u.) and nonlinear (ß tot = 51 313.8-314 412.661 a.u.) response. It was noted that the chromophores containing imidazole in the second p-linker expressed greater hyperpolarizability when compared with the ones containing pyrrole. This study reveals that by controlling the type of π-spacers, interesting metal-free NLO materials can be designed, which can be valuable for the hi-tech NLO applications.

2-(2,3-Dimethyl-phen-yl)-1H-isoindole-1,3(2H)-dione.

In the title compound, C(16)H(13)NO(2), the 2,3-dimethyl-phenyl group and the 1H-isoindole-1,3(2H)-dione group are essentially planar, with r.m.s. deviations of 0.006 and 0.013 Å, respectively, and are oriented at an angle of 78.19 (3)° with respect to each other. In the crystal, weak C-H⋯O inter-actions link the mol-ecules, forming a zigzag chain parallel to the b axis. Futhermore, C-H⋯π inter-actions are present between the C-H group of isoindole and the 2,3-dimethyl-phenyl benzene ring. The H atoms of the ortho-methyl group are statistically disordered over two positions. Such disorder might be related to the antagonism between intra-molecular steric repulsions and inter-molecular C-H⋯O inter-actions.

First principles study of electronic and nonlinear optical properties of A-D-π-A and D-A-D-π-A configured compounds containing novel quinoline-carbazole derivatives.

Materials with nonlinear optical (NLO) properties have significant applications in different fields, including nuclear science, biophysics, medicine, chemical dynamics, solid physics, materials science and surface interface applications. Quinoline and carbazole, owing to their electron-deficient and electron-rich character respectively, play a role in charge transfer applications in optoelectronics. Therefore, an attempt has been made herein to explore quinoline-carbazole based novel materials with highly nonlinear optical properties. Structural tailoring has been made at the donor and acceptor units of two recently synthesized quinoline-carbazole molecules (Q1, Q2) and acceptor-donor-π-acceptor (A-D-π-A) and donor-acceptor-donor-π-acceptor (D-A-D-π-A) type novel molecules Q1D1-Q1D3 and Q2D2-Q2D3 have been quantum chemically designed, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations are performed to process the impact of acceptor and donor units on photophysical, electronic and NLO properties of selected molecules. The λ max values (321 and 319 nm) for Q1 and Q2 in DSMO were in good agreement with the experimental values (326 and 323 nm). The largest shift in absorption maximum is displayed by Q1D2 (436 nm). The designed compounds (Q1D3-Q2D3) express absorption spectra with an increased border and with a reduced band gap compared to the parent compounds (Q1 and Q2). Natural bond orbital (NBO) investigations showed that the extended hyper conjugation and strong intramolecular interaction play significant roles in stabilising these systems. All molecules expressed significant NLO responses. A large value of ß tot was elevated in Q1D2 (23 885.90 a.u.). This theoretical framework reveals the NLO response properties of novel quinoline-carbazole derivatives that can be significant for their use in advanced applications.

Emergence of Resistance to Fluoroquinolones and Third-Generation Cephalosporins in Salmonella Typhi in Lahore, Pakistan.

Extensively drug-resistant (XDR) Salmonella Typhi has been reported in Sindh province of Pakistan since 2016. The potential for further spread is of serious concern as remaining treatment options are severely limited. We report the phenotypic and genotypic characterization of 27 XDR S. Typhi isolated from patients attending Jinnah Hospital, Lahore, Pakistan. Isolates were identified by biochemical profiling; antimicrobial susceptibility was determined by a modified Kirby-Bauer method. These findings were confirmed using Illumina whole genome nucleotide sequence data. All sequences were compared to the outbreak strain from Southern Pakistan and typed using the S. Typhi genotyping scheme. All isolates were confirmed by a sequence analysis to harbor an IncY plasmid and the CTX-M-15 ceftriaxone resistance determinant. All isolates were of the same genotypic background as the outbreak strain from Sindh province. We report the first emergence of XDR S. Typhi in Punjab province of Pakistan confirmed by whole genome sequencing.