In vitro and in silico evaluation of antioxidant, antidiabetic, and anti-inflammatory activities of alkaloids from Anabasis articulata

This study aimed to evaluate the bioactive potential of plant extracts obtained from Anabasis articulata aerial portions through a subsequential isolation protocol and proved by GC–MS to be characterized by six alkaloidal compounds. This study showed the in vitro antioxidant capacity, anti-diabetic effect, and anti-inflammatory property of the plant preparations. In parallel, it investigated by in silico molecular docking analyses the capability of the six alkaloids to bind and interact with three selected human proteins involved in inflammatory pathways (i.e., COX-2, TNF EDA-A2 and BRMS1). Additionally, ADMET profiles were assessed to evaluate the pharmacokinetic properties and drug-likeness of the identified alkaloids. The in vitro results demonstrated notable free radical scavenging power, antidiabetic potential for glucose metabolism regulation, and significant anti-inflammatory activity through protein stabilization mechanisms. The in-silico analyses revealed that 2-methyl-1,2,3,4-tetrahydro-beta-carboline exhibited the strongest binding energy (− 7.3 kcal/mol) and lowest inhibition constant (Ki = 2.02 μM) for COX-2, followed by dehydrosalsolidine (binding energy − 7.0 kcal/mol, Ki = 1.51 μM) and carnegine (binding energy − 7.1 kcal/mol, Ki = 6.14 μM). These three alkaloids demonstrated favorable ADMET profiles, including high gastrointestinal absorption and blood–brain barrier permeability, supporting their potential as therapeutic agents. Molecular docking studies confirmed strong binding interactions through hydrogen bonds, Pi-alkyl, and Pi-Pi interactions with key amino acid residues in the protein binding sites. In conclusion, A. articulata alkaloids exhibit notable antioxidant, anti-inflammatory, and antidiabetic activities, supported by both experimental and computational evidence, highlighting this plant as a promising source of therapeutic bioactive compounds.