Synthesis of Novel Nitro-Halogenated Aryl-Himachalene Sesquiterpenes from Atlas Cedar Oil Components: Characterization, DFT Studies, and Molecular Docking Analysis against Various Isolated Smooth Muscles.

We report the synthesis of two novel halogenated nitro-arylhimachalene derivatives: 2-bromo-3,5,5,9-tetramethyl-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (bromo-nitro-arylhimachalene) and 2-chloro-3,5,5,9-tetramethyl-1,4-dinitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (chloro-dinitro-arylhimachalene). These compounds were derived from arylhimachalene, an important sesquiterpene component of Atlas cedar essential oil, via a two-step halogenation and nitration process. Characterization was performed using 1H and 13C NMR spectrometry, complemented by X-ray structural analysis. Quantum chemical calculations employing density functional theory (DFT) with the Becke3-Lee-Yang-parr (B3LYP) functional and a 6-31++G(d,p) basis set were conducted. The optimized geometries of the synthesized compounds were consistent with X-ray structure data. Frontier molecular orbitals and molecular electrostatic potential (MEP) profiles were identified and discussed. DFT reactivity indices provided insights into the compounds' behaviors. Moreover, Hirshfeld surface and 2D fingerprint analyses revealed significant intermolecular interactions within the crystal structures, predominantly H-H and H-O contacts. Molecular docking studies demonstrate strong binding affinities of the synthesized compounds to the active site of protein 7B2W, suggesting potential therapeutic applications against various isolated smooth muscles and neurotransmitters.

Characterizing and optimizing adsorption for olive mill wastewater processing in Loukkos, Morocco.

The present research consists of studying the characterization and treatment of the olive mill wastewater (OMWW) resulting from the olive industries of the region of Loukkos, Morocco. According to the national plan for green Morocco, the annual volumes of OMWW discharges increase with the expansion of the areas of olive plantations compared to agricultural activities. The study of the organic, mineral, and microbiological composition of the obtained OMWW showed that they are rich in microbiological (FMAT, Let M., and B.L.), mineral (total Kjeldhal nitrogen, orthophosphate, total phosphorus, sodium, potassium, calcium, copper, iron, zinc, manganese, and lead ions), and organic (COD, BOD5, and polyphenols) micropollutants with very high percentages that are higher than the standards in force. The treatment used in this study is the combined process of aerated lagooning/adsorption using powdered activated carbon after optimization of the experimental parameters (mass concentration of activated carbon (AC) and agitation rapidity (Ar)) by experiment design method. The obtained physicochemical parameters, such as pH, total suspended solids (TSS), chemical oxygen demand (COD), rate of discoloration, and polyphenol content of raw OMWW, were 4.87, 0.63, 80.3, 0.8, and 1.45 g/l, respectively. The results of these parameters for the treated OMWW were obtained in the order of 6.10, 0.22, 28, 0.28, and 0.44 g/l for pH, TSS, COD, discoloration rate, and polyphenol content, respectively. These results show that the proposed treatment significantly reduced acidity, TSS, COD, discoloration rate, and polyphenol contents, with a performance of about 25.26, 65, 65.13, 65, and 69.65%, respectively. This indicates that there is significant performance in the processing of exploited OMWW.