AUTHOR=Almuhayawi Mohammed S. , Alruhaili Mohammed H. , Gattan Hattan S. , Alharbi Mohanned Talal , Nagshabandi Mohammed K. , Hagagy Nashwa , Almuhayawi Saad M. , Al Jaouni Soad K. , Selim Samy , Mostafa Ehab M. , Elnosary Mohamed E. 

TITLE=In vitro and in silico biopotentials of phytochemical compositions and antistaphylococcal and antipseudomonal activities of volatile compounds of Argania spinosa (L.) seed oil

JOURNAL=Frontiers in Bioengineering and Biotechnology

VOLUME=12

YEAR=2024

URL=https://www.frontiersin.org/journals/bioengineering-and-biotechnology/articles/10.3389/fbioe.2024.1348344

DOI=10.3389/fbioe.2024.1348344

ISSN=2296-4185

ABSTRACT=<p>Active components in medicinal plants provide unlimited useful and traditional medicines. Antimicrobial activities are found in secondary metabolites in plant extracts such as argan oil. This experimental investigation aims to determine argan oil’s volatile compounds and examine their <italic>in vitro</italic> antimicrobial properties. <italic>In silico</italic> simulations, molecular docking, pharmacokinetics, and drug-likeness prediction revealed the processes underlying the <italic>in vitro</italic> biological possessions. Gas chromatography–mass spectrometry (GC/MS) was used to screen argan oil’s primary components. <italic>In silico</italic> molecular docking studies were used to investigate the ability of the selected bioactive constituents of argan oil to act effectively against <italic>Pseudomonas aeruginosa</italic> and <italic>Staphylococcus aureus</italic> (<italic>S. aureus</italic>) isolated from infections. The goal was to study their ability to interact with both bacteria’s essential therapeutic target protein. The 21 chemicals in argan oil were identified by GC/MS. Docking results for all compounds with <italic>S. aureus</italic> and <italic>P. aeruginosa</italic> protease proteins ranged from −5 to −9.4 kcal/mol and −5.7 to −9.7 kcal/mol, respectively, compared to reference ligands. Our docking result indicates that the 10-octadecenoic acid, methyl ester was the most significant compound with affinity scores of −9.4 and −9.7 kcal/mol for <italic>S. aureus</italic> and <italic>P. aeruginosa</italic> proteins, respectively. The minimal bactericidal concentration (MBC) and minimal inhibitory concentration (MIC) of argan oil were 0.7 ± 0.03 and 0.5 ± 0.01 for <italic>S. aureus</italic> and 0.4 ± 0.01 and 0.3 ± 0.02 for <italic>P. aeruginosa</italic>, respectively. We confirmed the antimicrobial properties of argan oil that showed significant growth inhibition for <italic>S. aureus</italic> and <italic>P. aeruginosa.</italic></p>