In Vitro Screening of Antimicrobial and Anti-Coagulant Activities, ADME Profiling, and Molecular Docking Study of L. and L. Cold-Pressed Volatile Oils.

, which belongs to the Rutaceae family, is a very widespread genus in the Mediterranean Basin. In Tunisia, various parts of these spontaneous or cultivated plants are used in common dishes or in traditional medicine. The purpose of this work was to investigate and essential oil (EO). The samples were studied for their chemical composition using SPME/MS, as well as their antibacterial and antifungal activities. Prothrombin time (PT) and activated partial thromboplastin time (aPTT) methods were used to evaluate the anticoagulant potentialities. The obtained results show that both essential oils are rich in monoterpenes hydrocarbons, whereby limonene is the main compound in EO (86.8%) and EO (60.6%). Moreover, EO contains -pinene (13.3%), sabinene (2.2%) and -pinene (2.1%). The antibacterial assay of the essential oils showed important bactericidal and fungicidal effects against all strains tested. In fact, the MICs values of EO ranged from 0.625 to 2.5 mg/mL against all Gram-positive and Gram-negative bacteria, and from 6.25 to 12.5 mg/mL for spp. strains, while EO was more active against all bacteria with low MICs values ranging from 0.192 to 0.786 mg/mL, and about 1.5 mg/mL against species. Both tested EOs exhibited interesting anticoagulant activities as compared to heparin. The molecular docking approach was used to study the binding affinity and molecular interactions of all identified compounds with active sites of cytidine deaminase from (PDB: 6K63) and the C (30) carotenoid dehydrosqualene synthase from (PDB: 2ZCQ). The obtained results show that limonene had the highest binding score of -4.6 kcal.mol with 6K63 enzyme, and -6.7 kcal.mol with 2ZCQ receptor. The ADME profiling of the major constituents confirmed their important pharmacokinetic and drug-like properties. Hence, the obtained results highlight the potential use of both and essential oils as sources of bioactive compounds with antibacterial, antifungal, and anti-coagulant activities.