New insights into the in vitro biological effects, in silico docking and chemical profile of clary sage – Salvia sclarea L

• Published in: Computational biology and chemistry 2018-08, Vol.75, p.111-119
• Main Authors: Zengin, Gokhan, Senkardes, Ismail, Mollica, Adriano, Picot-Allain, Carene Marie Nancy, Bulut, Gizem, Dogan, Ahmet, Mahomoodally, M. Fawzi
• Format: Article
• Language: English
• Subjects: Clary sage; Molecular docking; Natural enzyme inhibitors; Salvia
• ISSN: 1476-9271; 1476-928X
• DOI: 10.1016/j.compbiolchem.2018.05.005

[Display omitted] •Biological, chemical and in silico fingerprints of Salvia sclerea were investigated.•Methanol extract showed the highest phenolic and flavonoid contents.•Water extract showed best activity against α-glucosidase and tyrosinase.•Docking showed that quercetin binds to tyrosinase by two hydrogen and a pi-pi bonds.•S. sclerea is a potent plant for possible biomedical applications Salvia sclarea L. is traditionally used to manage common human ailments and is consumed as a food product. This study aimed to establish the phytochemical profile and antioxidant potential of ethyl acetate, methanol, and water extracts of Salvia sclarea. The inhibitory action of the extracts against α-amylase, α-glucosidase, acetylcholinesterase, butyrylcholinesterase, and tyrosinase was also investigated. Methanol extract showed the highest phenolic and flavonoid contents (81.78 mg GAE/g extract and 40.59 mg RE/g extract, respectively). Reversed phase high performance liquid chromatography with diode array detector analysis revealed that S. sclarea was rich in rosmarinic acid. The water extract exhibited the lowest inhibitory activity against α-amylase but the upmost activity against α-glucosidase (0.19 and 18.24 mmol ACAE/g extract, respectively). Experimental data showed that only the water extract (8.86 mg KAE/g extract) significantly inhibited tyrosinase. Docking studies showed that quercetin binds to tyrosinase by two hydrogen and a pi-pi bonds. Salvia sclarea showed interesting biological activity against key enzymes involved in the pathogenesis of common ailments.