No abstract

The aromatic α,β-unsaturated carbonyl compounds are known to possess biological and pharmacological activities, such as antioxidative, antibacterial, and antiviral effects. We tested the affinities of six new compounds to bind to the catalytic site of the dihydrofolate reductase enzyme. The binding modes of 1-aryl-(3-substitutedquinolyl)-prop-2-en-1-one analogues to the active site of the dihydrofolate reductase are investigated with ligand docking calculations. Docking simulations indicated that these compounds have the same binding modes for dihydrofolate reductase as methotrexate.

In this study, we report the synthesis of two new copper complexes: [Cu(C11H7O2)(SCN)(C10H8N2)], denoted as (C-1), and [Cu(C11H7O2) (C12H8N2) Cl].H2O, denoted as (C-2). They are based on 2,2′-bipyridine or 1,10-phenanthroline and 2-hydroxy-1-naphtaldehyde ligands. The obtained complexes were characterized by FT-IR, UV-visible spectroscopy, and single-crystal X-ray diffraction analysis. Molecular docking was employed to predict the binding mode involved in the interaction between the two synthetic copper (II) complexes and HIV-1 protease enzyme. The X-ray structural analysis revealed that the crystal structures of both complexes are mainly stabilized by several intra- and intermolecular hydrogen bonds. The fingerprint plots associated with the Hirshfeld surfaces of both complexes clearly show that H···H interactions provide the largest contributions. According to the docking results, the synthesized complexes exhibit promising features which enable them to be bound to the HIV-protease enzyme.

The aquifer system of Nefza in northern Tunisia has been exploited for decades in its southern part to meet the increasing need for drinking water. The drop in groundwater levels observed since the 1980s in this exploited area has led water resource managers to focus on the depletion of the groundwater resource, while the availability of groundwater in the entire aquifer system is not well known. To date, the total amount of groundwater stored in the aquifer system has never been fully estimated. That is the purpose of this paper. The methodology includes (1) creating a comprehensive database combining all available lithological and geophysical data (2) designing a three-dimensional model of the aquifer system (3) incorporating hydrodynamic parameters into the model to estimate groundwater storage. The developed model illustrates the spatial distribution of groundwater storage, improves mapping of aquifer geometry, and delineates major aquifers and aquitards. Over 45 km 2 of the modeled area, the calculated groundwater storage in 2019 was approximately 3 × 10 9 m 3 with a highly variable spatial distribution. It was found that the area currently exploited for drinking water supply represents low groundwater storage between 97 and 377 m 3 /voxel (voxel size =1000 m x 1000 m x 5 m) while the unexploited area has excellent groundwater storage up to 798 m 3 /voxel. Furthermore, over the past 52 years , only 0.2% of the groundwater storage in the aquifer has been depleted. This paper suggests that water management challenges should focus on accessing non-exploited areas of the aquifer covered by forests, even though the cost of the land development and the installation of water pipelines is burdensome. In addition, the water balance of the aquifer is poorly known and groundwater ow in this region needs to be better assessed by multiple methods such as geochemistry and hydrodynamic modeling. Highlights-Geoelectrical study of the aquifer system on the massive dunes of Nefza (North of Tunisia) -Assessment of a complex aquifer geometry in a context of rare and fragmentary geological data -Mapping of the maximum storativity of groundwater using geological, geophysical, and hydrodynamic parameters.

Indigenous medical professionals prescribe plant-based therapeutics for the handling of a range of maladies and use typical medical care at the preventive level. Oxidative stress, obesity, and multidrug resistance to pathogenic microorganisms are major challenges in the healthcare systems and pharmaceutical industries. This study aimed to screen phytoconstituents, estimate total phenol and flavonoid contents, and evaluate the antioxidant, and antimicrobial activities of Petroselinum sativum extracts and essential oil growing in Algeria. The antioxidant capacity of n-butanol, dichloromethane extracts and essential oil was determined by using DPPH radical scavenging method. All extracts were also evaluated against Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli) bacterial species using the disk diffusion method. The leaves are pharmacologically active and related to the detected phytochemical components. In the proximate analysis, plant nutrients that are important for diverse pharmacological activities are found in the leaves. The ethyl acetate extract of P. sativum showed the highest phenol content while the n-butanol and ethyl acetate extracts gave high flavonoid contents at 144.44 ± 0.07 and 100.97 ± 0.04 mg/g, respectively. The antioxidant results demonstrate powerful free radical scavenging activity for three extracts. The activity reduced in the following order as concentration increased n-BuOH > AE > DCM.