Argania spinosa (L.) essential oil: Phytochemical Characterization, Molecular Docking, Anti-staphylococcal, and Anti-pseudomonal Activity

Abstract

Abstract Medicinal plants exemplify an infinite source of effective remedies and traditional thanks to the various active components they contain. Secondary metabolites current in plant extracts, for instance, essential oils, have significant pharmacological properties, including antimicrobic effects. This experimental investigation aims to determine Argan oil’s volatile compounds and exanimate their in vitro antimicrobial properties. In silico simulations, molecular docking and pharmacokinetics (absorption, distribution, metabolism, excretion, and toxicity (ADMET) and drug-likeness prediction revealed the processes underlying the in vitro biological possessions. Gas chromatography–mass spectrophotometry (GC-MS) was used for chemical screening of the main components of Argan oil. In silico molecular docking studies were applied as an attempt to investigate the ability of selected bioactive constituents of extra argan oil to act as effective against Pseudomonas aeruginosa (P. aeruginosa) and Staphylococcus aureus (S. aureus) isolated from ear Infections, aiming to study their ability to interact with protease protein of S. aureus (PDB id: 5MM8) and P. aeruginosa (PDB id: 7M1M) essential therapeutic target protein. GC/MS analysis showed that Argan oil components were 21 compounds such as Oleic Acid, Ethyl Oleate, 10-Octadecenoic acid, and methyl ester. All compounds docked with protease protein of S. aureus and P. aeruginosa, the docking result values ranged from − 5 to -9.4 kcal/mol for protease protein of S. aureus and from − 5.7 to -9.7 kcal/mol for protease protein of P. aeruginosa compared with reference ligands. On the other hand, the studied Gram-positive bacteria were more influenced by the oil extracts under study than the Gram-negative bacteria. MIC illustrated that Argan seed oil inhibits S. aureus and P. aeruginosa. MBC ranged from 0.4 to 0.7 mg/ml. These outcomes afford scientific authentication of the traditional usages of this plant and recommend its impending application as natural medications.