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 biological properties. This study aims to explore the phytochemical composition, antioxidant and antibacterial activities, as well as the molecular docking simulations of the aqueous leaf extract of Pistacia lentiscus (ALEPL). The phytochemical composition of ALEPL was determined using ultra-high performance liquid chromatography (UHPLC). The antioxidant activity was assessed by the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging and ferric reducing antioxidant power (FRAP) assays. Antibacterial activity was evaluated using the agar well diffusion method. Molecular docking simulations of the major compounds against target proteins were conducted using AutoDock software. In addition, the Swiss ADMET and pk CSM softwares were used to predict the pharmacokinetic and toxicity profile, and physicochemical properties of the identified compounds in ALEPL. UHPLC analysis identified 19 compounds in ALEPL with catechingallate and epigallocatechin gallateas the predominant compounds. ALEPL demonstrated strong antioxidant activity with IC50 of 64.06 ± 1.09 µg/mLand 88.76 ± 0.40 µg/mL for DPPH radical scavenging activity and FRAP, respectively. The extract demonstrated a significant antibacterial effect with MIC of 1.56mg/mL, and 3.125 mg/mL against Bacillus cereus and Staphylococcus aureus, respectively. However, Escherichia coli were resistant with MIC of 6.25 mg/mL. Molecular docking simulations revealed strong interactions between the compounds and specific amino acid residues of the target proteins. Some of the compounds had good pharmacokinetic profile and physicochemical properties that suggest potential usefulness as drug candidates. Therefore, ALEPL shows promise as source of new candidate molecule(s) for drug discovery.