Exploring Phytochemical Composition, Antioxidant, Antibacterial Properties, and in Silico Study of Aqueous Leaf Extract of Pistacia lentiscus L. from the Eastern Region of Morocco

Pistacia lentiscus L., commonly called lentisk, is a Mediterranean tree with numerous biologicalproperties. This study aims to explore the phytochemical composition, antioxidant andantibacterial activities, as well as the molecular docking simulations of the aqueous leaf extract ofPistacia lentiscus (ALEPL). The phytochemical composition of ALEPL was determined usingultra-high performance liquid chromatography (UHPLC). The antioxidant activity was assessedby the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging and ferric reducing antioxidantpower (FRAP) assays. Antibacterial activity was evaluated using the agar well diffusion method.Molecular docking simulations of the major compounds against target proteins were conductedusing AutoDock software. In addition, the Swiss ADMET and pk CSM softwares were used topredict the pharmacokinetic and toxicity profile, and physicochemical properties of the identifiedcompounds in ALEPL. UHPLC analysis identified 19 compounds in ALEPL with catechingallateand epigallocatechin gallateas the predominant compounds. ALEPL demonstrated strongantioxidant activity with IC50 of 64.06 ± 1.09 µg/mLand 88.76 ± 0.40 µg/mL for DPPH radicalscavenging activity and FRAP, respectively. The extract demonstrated a significant antibacterialeffect with MIC of 1.56mg/mL, and 3.125 mg/mL against Bacillus cereus and Staphylococcusaureus, respectively. However, Escherichia coli were resistant with MIC of 6.25 mg/mL.Molecular docking simulations revealed strong interactions between the compounds and specificamino acid residues of the target proteins. Some of the compounds had good pharmacokineticprofile and physicochemical properties that suggest potential usefulness as drug candidates.Therefore, ALEPL shows promise as source of new candidate molecule(s) for drug discovery.