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. 2023 Mar 22;12(6):1413.
doi: 10.3390/plants12061413.

Chemical Profiling and Biological Properties of Essential Oils of Lavandula stoechas L. Collected from Three Moroccan Sites: In Vitro and In Silico Investigations

Taoufiq Benali  1   2 , Ahmed Lemhadri  1 , Kaoutar Harboul  2 , Houda Chtibi  2 , Abdelmajid Khabbach  3 , Si Mohamed Jadouali  4 , Luisa Quesada-Romero  5 , Said Louahlia  2 , Khalil Hammani  2 , Adib Ghaleb  6 , Learn-Han Lee  7 , Abdelhakim Bouyahya  8 , Marius Emil Rusu  9 , Mohamed Akhazzane  10
Affiliations

Chemical Profiling and Biological Properties of Essential Oils of Lavandula stoechas L. Collected from Three Moroccan Sites: In Vitro and In Silico Investigations

Taoufiq Benali et al. Plants (Basel). .

Abstract

The aim of this study was the determination of the chemical compounds of Lavandula stoechas essential oil from Aknol (LSEOA), Khenifra (LSEOK), and Beni Mellal (LSEOB), and the in vitro investigation of their antibacterial, anticandidal, and antioxidant effects, and in silico anti-SARS-CoV-2 activity. The chemical profile of LSEO was determined using GC-MS-MS analysis, the results of which showed a qualitative and quantitative variation in the chemical composition of volatile compounds including L-fenchone, cubebol, camphor, bornyl acetate, and τ-muurolol; indicating that the biosynthesis of essential oils of Lavandula stoechas (LSEO) varied depending on the site of growth. The antioxidant activity was evaluated using the ABTS and FRAP methods, our results showed that this tested oil is endowed with an ABTS inhibitory effect and an important reducing power which varies between 4.82 ± 1.52 and 15.73 ± 3.26 mg EAA/g extract. The results of antibacterial activity of LSEOA, LSEOK and LSEOB, tested against Gram-positive and Gram-negative bacteria, revealed that B. subtilis (20.66 ± 1.15-25 ± 4.35 mm), P. mirabilis (18.66 ± 1.15-18.66 ± 1.15 mm), and P. aeruginosa (13.33 ± 1.15-19 ± 1.00 mm) are the most susceptible strains to LSEOA, LSEOK and LSEOB of which LSEOB exhibits bactericidal effect against P. mirabilis. furthermore The LSEO exhibited varying degrees of anticandidal activity with an inhibition zones of 25.33 ± 0.5, 22.66 ± 2.51, and 19 ± 1 mm for LSEOK, LSEOB, and LSEOA, respectively. Additionally, the in silico molecular docking process, performed using Chimera Vina and Surflex-Dock programs, indicated that LSEO could inhibit SARS-CoV-2. These important biological properties of LSEO qualify this plant as an interesting source of natural bioactive compounds with medicinal actions.

Keywords: GC-MS-MS analysis; Lavandula stoechas; SARS-CoV-2; antibacterial; antioxidant; docking; in silico; medicinal plants.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Scavenging activity of LSEOA, LSEOB, LSEOK, and ascorbic acid.
Figure 2
Figure 2
Ferric reducing antioxidant power of LSEOA, LSEOB, and LSEOK in mg of equivalent ascorbic acid/g of extract (values not sharing a common letter differ significantly at p < 0.05).
Figure 3
Figure 3
The stable pose of cubebol in receptor pocket using UCSF Chimera: (a) main protease Mpro; (b) spike glycoprotein targets.
Figure 4
Figure 4
The molecular interactions between the studied compounds and main protease Mpro receptor (pdb:6lu7) using discovery studio visualizer.
Figure 5
Figure 5
The molecular interactions between the studied compounds and spike glycoprotein receptor (pdb:6vsb) using discovery studio visualizer.
See this image and copyright information in PMC

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