Using zooplankton as bioindicators, this study evaluates the ecological condition of the Euphrates River in Iraq's Babylon Province. Site 1 (North Hillah, next to the old Babylon ruins), Site 2 (Hillah city center), Site 3 (South Hillah, close to Al-Mahaweel), and Site 4 (near Al-Kifl town) were the four monitoring locations chosen along the river. The highest and lowest averages of the measured physical and chemical factors indicate temperature (25.1°-29.4°), pH (7.2-7.9), electrical conductivity (EC) (940 µS/cm-1241µS/cm), total dissolved solids TDS (591 mg/L-789mg/L), dissolved oxygen (DO) (5.6 mg/ l-7.1 mg/L), biological oxygen demand (BOD5) (2.4mg/L-4.2 mg/L), nitrate (1.3 mg/L–3.2 mg/L), nitrite (0.04 mg/L–0.13 mg/L), phosphate (0.3 mg/L-0.6 mg/L), turbitity (5.5 NTU-9NTU), calcium (45 mg/L-60 mg/L), magnesium (20 mg/L–35 mg/L), total hardness (150 mg/L–210 mg/L) that was the seasonal data for the year. Zooplankton communities were collected include amphipoda (52 ind/l-116 ind/L), cladocera (68 ind/l-114 ind/L), cyclopodia (154 ind/L-350 ind/L), macrobrachium nipponense (224 ind/L-350 ind/L), decapoda (Crab) (54 ind/L-112ind/L), Naplus larvae (16 ind/L-76 ind/L), and analyzed for diversity indices recorded including shannon-Wiener index (1,499-1.719), species richness according to 6 in all locations species evenness between (0.837-0.96). The Canadian Council of Ministers of the Environment Water Quality Index (CCME WQI) was applied to evaluate the water quality and he recorded between (45.16-72.42). According to the study, the water quality of babylon's euphrates river ranges from poor to fair. Although they varied by location and season, the physical, and chemical conditions were generally within tolerable bounds. There were six major groupings of zooplankton, indicating a moderate level of diversity. Aquatic life is generally supported by the river, although certain locations exhibit indications of ecological stress.

In the current study, the DFT and TD-DFT methods are used to investigate seven donor–π-acceptor (D–π–A) dyes, named DY01 to DY07, which are planned for utilization in DSSCs. The HOMO-LUMO gaps are decreased due to the solvent effect by 0.05-0.16 eV and are smallest (1.85 eV) for DY01. Frontier molecular orbitals show that charge separation is efficient between triphenylamine donor and cyanoacrylic acid acceptor. The bathochromic shift due to the solvent effects is estimated by the TD-DFT calculations, and DY01 exhibits the maximum red shift (638 nm) as well as DY05 has the highest oscillator strength (f = 1.664). Photovoltaic parameters reveal that DY01 is the most efficient (0.958), and DY02 could receive the relatively better electrons injection strength accompanied with high Voc value. Adsorption on (TiO₂)₈ cluster has an additional decrease the energy gaps and DY01 and DY07 show strong red shifts. Upon adsorption, the orbital distribution shows strong electronic coupling conducive to photo-induced electron transfer to the semiconductor. It can be concluded that DY01 is the most efficient sensitizer showing highest quantum efficiency due to its narrow band gap, effective intramolecular charge transfer (ICT), high light-harvesting efficiency (LHE) and favorable interfacial properties.

Attempts to synthesize N-phenyl-2-((5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamide was unsuccessful via cycloaddition reaction between the N-phenyl-2-thiocyanatoacetamide and benzohydrazide in the presence of Lewis acid. During this procedure, a side product, 2-(phenylamino)thiazol-4(5H)-one is obtained through intramolecular cyclization. However, nucleophilic substitution reactions performed between 5-phenyl-4H-1,2,4-triazole-3-thiol and 2-chloro-N-arylacetamides in the presence of K₂CO₃ yielded a series of 4H-1,2,4-triazole-tethered acetamides in aqueous medium. The procedure affords excellent yields of desired products containing electron-withdrawing and electron-donating groups on the aromatic rings in a short reaction time with ease of operation. The oxidation potential and photocurrent measurements of the targets indicated that the presence of the electron-withdrawing substituents afforded better results with a lower oxidation potential and higher photocurrent measurements.

This comprehensive review explores the dual facets of pesticides, emphasizing their critical role in enhancing agricultural productivity and disease control while addressing their associated environmental and health risks. It examines the benefits of pesticide use, including increased crop yields, protection against pests and disease vectors, and economic advantages. Conversely, it highlights the potential adverse effects such as environmental contamination, biodiversity loss, resistance development, and human health concerns. The review advocates for sustainable pest management strategies, including integrated pest management and innovative alternatives, to balance the benefits with the pressing need for environmental and public health protection.

This paper presents the results of a search for inhibitors targeting the SARS-CoV-2 Mpro and PLpro proteases, which are crucial enzymes involved in viral replication. The development of new molecules designed as dual non-covalent inhibitors of these proteases was based on previous research that identified a lead compound: N-phenyl-2-(7-oxo-8-(phenylaminomethyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6(7H)-yl)acetamide. This compound showed high affinity for the active sites of both Mpro and PLpro in in silico modeling. Using this lead structure as a foundation, we optimized the scaffold by introducing various substituents to create a targeted compound library. We quantitatively analyzed the relationships between the contributions of these substituents and their molecular affinity for the protease active sites. This analysis helped us identify specific substituents that enhanced interactions with both biological targets and suggest a series of 17 modified derivatives, which show promise as dual inhibitors of M^pro and PL^pro. According to docking studies, all synthesized compounds demonstrated favorable interactions within the catalytic sites of both proteases. Moreover, we found that hit-ligands 7d and 7f exhibit binding scores of -9.0 kcal/mol, which are comparable to, or even higher than, those of the reference ligands WU-02 for Mpro and XR8-89 for PLpro, respectively. We successfully implemented the proposed synthetic schemes, allowing us to prepare novel compounds for subsequent in vitro evaluation.

Condensed bicyclic systems with 1,3,4-thiadiazole core being annulated to pyridine or pyrimidine ones occupy prominent place in medicinal chemistry because of their broad spectrum of pharmacological properties. The combination of these heterocyclic systems into a bicyclic scaffold commonly provides much more interest in the enhanced activity profile of its analogs than their parent monocyclic constituents. Thus, a number of pyridines or pyrimidines fused to thiadiazoles are incorporated into a wide variety of therapeutically important compounds possessing a broad spectrum of biological activities. In the present review we highlight recent advances in the fast-growing research area of thiadiazolo[3,2-a]pyridines and thiadiazolo[3,2-a]pyrimidines chemistry summarizing the existing literature information with respect of their synthetic approaches. Considering such a significant pharmacological potential, as well as wide synthetic possibilities, mentioned fused heterosystems have received considerable attention from scientific community as perspective scaffold for the rational design of drug-likes candidates.

In this work, the synthesis of 6,6'-([2,2'-bi(1,3,4-oxadiazole)]-5,5'-diyl)bis(3-chloroaniline) (6a) and 5,5'-([2,2'-bi(1,3,4-oxadiazole)]-5,5'-diyl)bis(benzene-1,3-diamine) (6b) was carried out and characterized by spectral data from 1H NMR, ¹³C NMR, IR and mass spectrometry. The optical properties of these compounds were studied, in particular the evolution of reflectance, absorption and band gap energy, and a scanning electron microscopy (SEM) analysis was performed. A comparative in-silico study combining DFT-based reactivity analysis, ADMET prediction, and molecular docking were employed for compounds 6a and 6b. Both exhibited distinct reactivity profiles and strong binding affinities toward DNA Gyrase B (7C7N) and the DNA-ruthenium complex (4E7Y), highlighting their potential as antibacterial agents, as well their potential use in photovoltaic application and for near infrared light shielding basing on the optical results.

Our study aims to develop and validate a newly precise analysis method for simultaneous determination of metalaxyl-M and azoxystrobin residues in wastewater samples. The analysis was done by a series-200 HPLC equipped with a UV detector and C18 column used for separation. Chromatographic separation utilized a mobile phase of 60% acetonitrile and 40% water by volume flowing at a constant rate of 1.2 mL/min and the quantification was performed by measuring absorbance at 275 nm. The proposed method was systematically validated in terms of linearity, accuracy, precision, recovery, limit of detection (LOD), and limit of quantification (LOQ) in compliance with SANCO/3030/99 rev.5 requirements. Calibration curves exhibited excellent linearity (R² > 0.990) across the tested concentration ranges. The obtained LOD and LOQ values indicated high method sensitivity, enabling the reliable quantification of trace levels in complex wastewater matrices. Recovery tests performed at three spiking levels demonstrated satisfactory recoveries ranging from 100.2% to 101.3% for metalaxyl-M and from 99.7% to 101.2% for azoxystrobin, confirming the robustness and reliability of the developed procedure. Overall, the validated HPLC method serves as a versatile, rapid, and economical analytical tool applicable to different environmental and agricultural samples for the monitoring of fungicide residues.

This study presents the synthesis and characterization of the novel compound 6,6'-(1,3,4-oxadiazole-2,5-diyl)bis(3-chloroaniline), using 1H NMR, 13C NMR, mass spectrometry and FTIR-ATR infrared spectroscopy. Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level, were employed to optimize the molecular geometry and evaluate electronic properties. Frontier molecular orbital, molecular electrostatic potential, Parr function, and electron localization function analyses revealed an ambiphilic character, with electrophilic sites localized on the oxadiazole core and nucleophilic regions on the chloroaniline moieties. Molecular docking demonstrated high binding affinities toward Topoisomerase IV, Tubulin, and CDK2, surpassing standard ligands and indicating potential antibacterial and anticancer activities. ADME/Toxicity predictions suggested good pharmacokinetic behavior and low toxicity. Monte Carlo and molecular dynamics simulations confirmed strong and stable adsorption of the novel compound OBA on the Fe (110) surface, supporting its efficiency as a corrosion inhibitor.

Acetamiprid, a widely utilized neonicotinoid insecticide, plays a crucial role in modern pest management. However, its widespread use raises questions about possible environmental hazards, including as effects on ecological balance, soil and water quality, and non-target creatures. This review offers a thorough examination of acetamiprid's environmental destiny, toxicity, and risk assessment techniques. It covers the mechanisms by which it disperses and accumulates, as well as the chemical characteristics that affect its persistence and degradation in different environmental matrices. The assessment also looks at current management techniques, such as best practices, regulatory frameworks, and alternative approaches, that are meant to mitigate negative environmental effects. This work highlights the necessity of integrated risk assessment and management to enable effective pest suppression while protecting environmental health, underscoring the significance of sustainable pest control.