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

Abstract

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.