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AbstractPeptic ulcer associated with H. pyloriinfection and antibiotics resistance warranted the execution of the foregoing study to produce natural and safe alternatives. GC-MS analysis of the essential oil derived from the ripe and unripe peel of Citrus sinensisvar. Valencia grown in Egypt was investigated besides its anti-Helicobacter pyloriand COX-2 inhibition actions. Ripe mature peels displayed a higher oil yield than unripe ones (0.8 and 0.6%, respectively). Twenty-nine compounds were identified in all samples with volatile monoterpenes as the predominant class, (88.90% and 90.62% in fresh ripe peel (P1) and dried ripe peel (P2), respectively, however unripe fresh orange peel (P3) showed a lower quantity (83.95%). D-Limonene was the major compound in P1 and P2 (85% and 88 %, respectively), while 73% were found in P3. In comparison to standard Clarithromycin (MIC90 = 1.95 ± 0.002 μg/ml), the nano-hexosomal formula of P1 reduced H. pyloriaction more than P1 alone with MIC90= 1.95 ± 0.0029 μg/ml and MIC90= 3.90 ± 0.006 μg/ml for formulated and unformulated P1, respectively. An anti-inflammatory assay viaCOX-2 inhibition revealed that the formulated P1 is more potent (IC50= 0.85 μg/ml) than P1 alone (IC50= 2.04 μg/ml) in comparison with Celecoxib® (IC50= 0.28 μg/ml). To unravel the mechanism of the anti-Helicobacter pyloriactivity, an in silicostudy on D-Limonene has been performed, using H. pyloriurease enzyme, which revealed that D-Limonene showed promising binding scores. Thus, Valencia orange peel essential oil offers a natural, cheap, and relatively safe candidate to combat Helicobacter pyloriinfection.

Background: Teucrium LeucocladumBoiss. (TL) (family Lamiaceae), indigenous to Sinai, Egypt, and Mediterranean region, is considered a rich source of essential oils (EOs). This study aimed to extract the aerial parts essential oils utilizing hydro-distillation (HD) and microwave-assisted extraction (MAE), and analyze the volatile constituents by Gas Chromatography–Mass Spectrometry (GC/MS). The antifungal and cytotoxic potentials against Candida albicans(C. albicans) and non-small cell lung adenocarcinoma A549, triple-negative breast cancer MDA-MB-231 cell lines, respectively, were likewise estimated. Subsequently, the three main compounds were docked into the crystal structure of Candida albicansN-myristoyltransferase (NMT) with myristoyl-COA and peptidic inhibitor (PDB 1IYK), and predictions of human absorption, distribution, metabolism, and excretion (ADME) were performed to assess the drug-likeness of the compounds. Results: The chemical profile consisted of monoterpene hydrocarbons, oxygenated monoterpenes, sesquiterpene hydrocarbons, and oxygenated sesquiterpenes. The MAE oil sample (TLM) yield was found to be double that of the HD oil sample (TLH). TLM afforded an inhibitory diameter (13 mm) comparable to the ketoconazole (20 mm), TLM 100 mg/mL showed the strongest antifungal potential against C. albicans. The cytotoxic assay revealed moderate activity against A549 and MDA-MB-231. In silico studies using molecular docking were processed on the major components in which nerolidol had the best-fitting energy to inhibit C. albicans(− 7.21 kcal/mol), while ADME results established a promising first step for the potential drug bioavailability. Conclusion: In this research, essential oil acquired from the aerial parts proved to contain monoterpenes and sesquiterpenes, which are classes of compounds known for their versatile usage in medicine. In vivo studies on Teucrium LeucocladumBoiss. active metabolites against clinical strains of fungi need to be further studied, as do the effects of combining the active compounds with antifungal agents to combat antimicrobial resistance.