Characterization, antifungal properties and in silico modelling perspectives of Trachyspermum ammi essential oil

• Published in: Food science & technology 2020-09, Vol.131, p.109786, Article 109786
• Main Authors: Dutta, Shuvajit, Kundu, Aditi, Saha, Supradip, Prabhakaran, Pratibha, Mandal, Abhishek
• Format: Article
• Language: English
• Subjects: Candida albicans; GC-MS analysis; Ligand protein interactions; Molecular modelling; Thymol
• ISSN: 0023-6438; 1096-1127
• DOI: 10.1016/j.lwt.2020.109786

Essential oils are responsible for wide range of biological activities, the reason why, the present research is focused on the profiling of essential oil from Trachyspermum ammi L. for antifungal activity against pathogenic Candida and Aspergillus spp. Gas Chromatography-Mass Spectrometry analysis of essential oil resulted identification of seventeen compounds, where thymol (38.75%), p-cymene (31.61%), γ-terpinene (23.70%) and β-pinene (3.32%) were most abundant. In vitro antifungal activity against virulent strains of Candida and Aspergillus spp. revealed C. albicans 4791 as the most susceptible (6.9 μg mL−1). In order to study the possible mechanism of action, molecular modelling tools have been utilized to predict lowest binding energies in docking of major monoterpenes with glucosamine-6-phosphate synthase which revealed stable interactions such as H-bonded, π-alkyl and π-cationic bonds with crucial amino acid residues. •GC-MS analysis of volatile oil indicated higher content of monoterpenoids.•Essential oil was found to be rich in thymol, p-cymene and γ-terpinene.•Essential oil possessed strong mycelial growth inhibition of virulent strains of Candida and Aspergillus species.•Molecular docking revealed stable H bonded, π-alkyl and π-cationic interactions between monoterpenes and protein.