In this work, we report the synthesis of some new pyrazole derivatives via an efficient and practical procedure. The structures of the obtained compounds were established using different spectroscopic techniques such as NMR and FT-IR spectroscopy as well as high resolution mass spectrometry (HRMS). The synthesized compounds were screened for their antimicrobial activity against the following pathogenic microorganisms: Listeria innocua (CECT 4030), Staphylococcus aureus (CECT 976), Escherichia coli (K12), and Candida albicans (ATCC 10231). The results of the in vitro tests reveal that compounds 5c, 9b, and 9c exhibit important antimicrobial activity against some tested microbe strains, and show excellent bactericidal and fungicidal activities. A molecular docking study was performed on the most active compounds against E. coli and C. albicans receptors, in order to determine the modes of hydrogen bonding, and electrostatic and hydrophobic interactions that occur between the selected ligands and the target proteins. Furthermore, the 3D-QSAR study based on CoMFA and CoMSIA analyses ascertained a good correlation between the antibacterial activity of the pyrazole derivatives and their structural parameters. The structural features identified in these analyses were successfully used to design new pyrazole derivatives that show better in silico antimicrobial activity than the synthesized ones. In addition, most of the synthesized and the newly designed compounds show good drug-like properties. The ADME-Tox profiles indicate a good oral bioavailability. The newly designed compounds were subjected to molecular docking, which showed that they could form stable complexes with the E. coli receptor. Therefore, the obtained results in this study might provide important information for designing and synthesizing new pyrazoles with enhanced antimicrobial activity.

The aim of this study was the determination of the chemical compounds of Lavandula stoechas essential oil from Aknol (LSEO_A), Khenifra (LSEO_K), and Beni Mellal (LSEO_B), and the in vitro investigation of their antibacterial, anticandidal, and antioxidant effects, and in silico anti-SARS-CoV-2 activity. The chemical profile of LSEO was determined using GC-MS-MS analysis, the results of which showed a qualitative and quantitative variation in the chemical composition of volatile compounds including L-fenchone, cubebol, camphor, bornyl acetate, and τ-muurolol; indicating that the biosynthesis of essential oils of Lavandula stoechas (LSEO) varied depending on the site of growth. The antioxidant activity was evaluated using the ABTS and FRAP methods, our results showed that this tested oil is endowed with an ABTS inhibitory effect and an important reducing power which varies between 4.82 ± 1.52 and 15.73 ± 3.26 mg EAA/g extract. The results of antibacterial activity of LSEO_A, LSEO_K and LSEO_B, tested against Gram-positive and Gram-negative bacteria, revealed that B. subtilis (20.66 ± 1.15–25 ± 4.35 mm), P. mirabilis (18.66 ± 1.15–18.66 ± 1.15 mm), and P. aeruginosa (13.33 ± 1.15–19 ± 1.00 mm) are the most susceptible strains to LSEO_A, LSEO_K and LSEO_B of which LSEO_B exhibits bactericidal effect against P. mirabilis. furthermore The LSEO exhibited varying degrees of anticandidal activity with an inhibition zones of 25.33 ± 0.5, 22.66 ± 2.51, and 19 ± 1 mm for LSEO_K, LSEO_B, and LSEO_A, respectively. Additionally, the in silico molecular docking process, performed using Chimera Vina and Surflex-Dock programs, indicated that LSEO could inhibit SARS-CoV-2. These important biological properties of LSEO qualify this plant as an interesting source of natural bioactive compounds with medicinal actions.

The antioxidant, antibacterial and antifungal properties of essential oils (EOs) of Juniperus thurifera L., a plant utilized in traditional, herbal medicine, were investigated. The EOs were extracted by use of a Clevenger apparatus and phytochemicals identified by gas chromatography coupled with mass spectrometry (GC/MS/MS). The antioxidant capacity of EOs of J. thurifera was determined by 2,2-diphenyl-1-picrylhydrazil (DPPH), total antioxidant capacity (TAC), and ferric reducing antioxidant power (FRAP). Antimicrobial activity of EOs of J. thurifera was determined against four fungal strains, Candida albicans; ATCC 10231, Aspergillus niger; MTCC 282, Aspergillus flavus; MTCC 9606 and Fusarium oxysporum; MTCC 9913 and four bacterial strains, Staphylococcus aureus; ATCC 6633, Escherichia coli; K12, Bacillus subtilis; DSM 6333, and Pseudomonas aeruginosa; CIP A22, by use of the disk diffusion method, and microdilution method used to determine the minimum inhibitory concentration (MIC). EOs of J. thurifera consisted of 31 compounds and were dominated by α-thujene (25%), elemol (12%) and muurolol (12%). Antioxidant activity recorded an IC₅₀ of 24 ± 0.71 µg/mL (DPPF), EC50 of 0.19 ± 0.01 mg/mL (FRAP), and 9.3 × 10² ± 38 mg EAA/g (TAC). The EOs of J. thurifera exhibited significant antibacterial activity against all bacterial strains under investigation, especially P. aeruginosa; CIP A22 with an inhibition diameter of 28 ± 1.5 mm and MIC of 4.8 × 10⁻² ± 0. 001 µg/mL. EOs of J. thurifera also exhibited significant antifungal activity against C. albicans; ATCC 10231 and F. oxysporum; MTCC 9913 with an activity of 21 ± 2.1 mm, 32 ± 2.3%, and MIC of 9.5 × 10⁻² ± 0.001 Bioactive molecules found in EOs of J. thurifera could be used as an alternative solution to antibiotics available on the market to combat microbial resistance.

Quinazolinone and isoxazoline systems have attracted much attention due to their interesting pharmacological properties. The association of these two pharmacophores in a single hybrid structure can boost the biological activity or bring a new one. Inspired by this new paradigm, in the present work we report the synthesis and spectroscopic characterization of new quinazolinone–isoxazoline hybrids. The target compounds were obtained via 1,3-dipolar cycloaddition reactions of arylnitriloxides and N-allylquinazolinone. The synthesized compounds were characterized using spectroscopic techniques such as IR, 1D NMR (1H and 13C), 2D NMR (COSY and HSQC), and high-resolution mass spectrometry (HRMS). The spectral data show that this reaction leads only to the 3,5-disubstituted isoxazoline regioisomer, and that the observed regiochemistry is not affected by the nature of the substituents in the phenyl ring of the dipole. In addition, a theoretical study was performed using density functional theory (DFT) to support the experimental results in regard to the regiochemistry of the studied reactions. The computational mechanistic study was in good agreement with the experimental data.

This study investigated the molecular, phytochemical, and biological aspects of ten local Moroccan traditional landrace Cannabis seeds. Genetic polymorphisms were analyzed using DNA barcode determination, revealing two distinct molecular profiles: “Cannabis, species sativa, subspecies indica” and “Cannabis, species sativa, subspecies sativa”. Furthermore, a new sequence was identified by sequencing of the THCA synthase coding gene. Chemical profiling via HPLC-ESI-FULL-MS and GC-MS-MS of AMSD1 maceration extracts revealed 13 non-volatile chemicals, including 3 inactive cannabinoids and 3 polyphenols, and 24 intriguing volatile compounds, including 7 previously unreported in Cannabis seed extracts. Moreover, the in vitro/in silico analysis provision of biological activities through their antioxidant power, antimicrobial effect, and cytotoxicity potency, as well as antiviral activity, were realized. These results contribute to a thorough comprehension of Moroccan Cannabis seeds, illuminating their molecular, phytochemical, and biological features. Furthermore, they highlight the seeds as a potential source of nutritious components with antioxidant properties, offering valuable insights for future research.