Determination of Chemical Composition, In Vitro and In Silico Evaluation of Essential Oil from Leaves of Apium graveolens Grown in Saudi Arabia

Foudah, Ahmed I.; Alqarni, Mohammed H.; Alam, Anwar; Salkini, Mohammad Ayman; Alam, Pravej; Alkholifi, Faisal K.; Yusufoğlu, Hasan Soliman

doi:10.3390/molecules26237372

Cited by 11 publications

(3 citation statements)

References 48 publications

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“…The IC 50 value of doxorubicin (0.18 ± 0.13 µg/mL) has been reported for KB cells in a previous study [ 55 ]; the IC 50 value of PGLEO is very high compared to standard doxorubicin. Our results are in agreement with previous reports [ 56 ]. Working with Thai Psidium guajava , Manosroi et al (2006) showed the significant cytotoxic effect of PGLEO at different doses and its antiproliferative effect against KB cells for 24 h. In contrast, the suppressive effect was greater than vincristine and essential basil oil [ 24 ].…”

Section: Discussionsupporting

confidence: 94%

Composition, Antibacterial Efficacy, and Anticancer Activity of Essential Oil Extracted from Psidium guajava (L.) Leaves

Alam

Jawaid

Alsanad

et al. 2023

Plants

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Essential oils (EO) are used as a natural remedy to treat various chronic diseases, although clinical evidence is lacking. In this context, we have endeavored to measure the percentage of chemical composition and biological efficacy of Psidium guajava (guava) leaf essential oil in treating oral infections and oral cancer. The essential oil obtained from hydrodistillation of P. guajava L. leaves was analyzed by gas chromatography–mass spectrometry (GC–MS). The activities of selected oral pathogens Candida albicans (C. albicans) and Streptococcus mutans (S. mutants) were studied in vitro and in silico. MTT assay was used to test for anticancer activity against human oral epidermal carcinoma (KB). GC–MS showed that the main components of PGLEO were limonene (38.01%) and β-caryophyllene (27.98%). Minimum inhibitory concentrations (MICs) of 0.05–0.1% were demonstrated against C. albicans and S. mutans. Antimicrobial activity against C. albicans and S. mutans, as shown by molecular linkage analysis, revealed that the main metabolites, limonene and β-caryophyllene, potentially inhibited the receptors of C. albicans and S. mutans. PGLEO showed significant (p < 0.001) anticancer activity (45.89%) at 200 µg/mL compared to doxorubicin (47.87%) with an IC50 value of 188.98 µg/mL. The outcomes of the present study suggest that PGLEO has promising antimicrobial and anticancer activities and could be a useful source for developing a natural therapeutic agent for oral infections and oral cancer.

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Section: Discussionsupporting

confidence: 94%

Composition, Antibacterial Efficacy, and Anticancer Activity of Essential Oil Extracted from Psidium guajava (L.) Leaves

Alam

Jawaid

Alsanad

et al. 2023

Plants

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“…The Lipinski rule is one of the best filters in the virtual screening of bioactive molecules to determine an effective drug in early preclinical development [ 76 ]. The values in Table 6 , calculated using pkCSM, indicate that cubebol and bornyl acetate have molecular weights under 500, LogP and hydrogen bond donors less than 5, and rotatable bonds and hydrogen bond acceptors less than 10, with a polar surface under 140 Å 2 , all indicating the drug permeability and ability of these two compounds.…”

Section: Resultsmentioning

confidence: 99%

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

Benali

Lemhadri

Harboul

et al. 2023

Plants

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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.

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“…Docking simulations were performed using AutoDockTools-1.5.6 (ADT) [ 67 ]. The selected significant PCEO compounds were subjected to docking with target proteins, namely N -myristoyl transferase, PDB: 1IYL [ 68 ], cytochrome P450 14α-demethylase, PDB: 3LD6 [ 69 ], DNA gyrase B kinase, PDB: 1AJ6 [ 70 ], tyrosyl-tRNA synthetase, PDB: 1JIJ [ 71 ], COX-1, PDB: 3N8Y [ 72 ], COX-2, PDB: 3LN1 [ 73 ], tyrosinase enzyme PDB: 3NM8 [ 74 ], and human peroxiredoxin 5 receptor, PDB: 1HD2 [ 75 ], which were retrieved from the PDB. Docking simulation of proteins and ligands was performed using AutoDockTools-1.5.6 (ADT) to predict their preferential binding affinity in terms of binding energy (ΔG) and inhibition constant (ki).…”

Section: Methodsmentioning

confidence: 99%

Phytochemical Screening, In Vitro and In Silico Studies of Volatile Compounds from Petroselinum crispum (Mill) Leaves Grown in Saudi Arabia

et al. 2022

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The herbal plant Petroselinum crispum (P. crispum) (Mill) is commonly available around the world. In this study, the leaves of the herbal plant P. crispum were collected from the central region of Al-Kharj, Saudi Arabia, to explore their in vitro pharmacological activity. Essential oil from the leaves of P. crispum was isolated using the hydrodistillation method. The composition of P. crispum essential oil (PCEO) was determined using Gas chromatography-mass spectrometry (GC-MS). A total of 67 components were identified, representing approximately 96.02% of the total volatile composition. Myristicin was identified as the principal constituent (41.45%). The in vitro biological activity was assessed to evaluate the antioxidant, antimicrobial, and anti-inflammatory potential of PCEO. PCEO showed the highest antimicrobial activity against Candida albicans and Staphylococcus aureus among all the evaluated microbial species. In vitro anti-inflammatory evaluation using albumin and trypsin assays showed the excellent anti-inflammatory potential of PCEO compared to the standard drugs. An in silico study of the primary PCEO compound was conducted using online tools such as PASS, Swiss ADME, and Molecular docking. In silico PASS prediction results supported our in vitro findings. Swiss ADME revealed the drug likeness and safety properties of the major metabolites present in PCEO. Molecular docking results were obtained by studying the interaction of Myristicin with an antifungal (PDB: 1IYL and 3LD6), antibacterial (PDB: 1AJ6 and 1JIJ), antioxidant (PDB: 3NM8 and 1HD2), and anti-inflammatory (3N8Y and 3LN1) receptors supported the in vitro results. Therefore, PCEO or Myristicin might be valuable for developing anti-inflammatory and antimicrobial drugs.

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Determination of Chemical Composition, In Vitro and In Silico Evaluation of Essential Oil from Leaves of Apium graveolens Grown in Saudi Arabia

Cited by 11 publications

References 48 publications

Composition, Antibacterial Efficacy, and Anticancer Activity of Essential Oil Extracted from Psidium guajava (L.) Leaves

Composition, Antibacterial Efficacy, and Anticancer Activity of Essential Oil Extracted from Psidium guajava (L.) Leaves

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

Phytochemical Screening, In Vitro and In Silico Studies of Volatile Compounds from Petroselinum crispum (Mill) Leaves Grown in Saudi Arabia

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