Biological evaluation and molecular docking study of metabolites from Salvadora Persica L. Growing in Egypt

Ghoneim, Mohammed M.; Afifi, Wael M.; Ibrahim, Mohamed; Elagawany, Mohamed; Khayat, Maan T.; Abou-Taleb, Mohamed; Metwaly, Ahmed M.

doi:10.4103/pm.pm_361_18

Cited by 18 publications

(2 citation statements)

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“…One of these is the powerful radical compound benzyl isothiocyanate, which has a substantial anti-gramnegative bacterial effect. It has electrophilic and lipophilic qualities that may allow it to pass through bacterial outer membranes and harm the membrane potential to block bacterial redox system [27] . Compared to each treatment, a mixture of S. persica and antibiotics produced much increased antibacterial activity.…”

Section: Discussionmentioning

confidence: 99%

Therapeutic effects of Salvadora persica extracts against Sarcoptes scabiei var. Hominis and their Secondary Infections

Shahid

Arif

Ejaz

et al. 2023

Preprint

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Salvadora persica, commonly recognized as the Miswak tree, happens in shrub savannah. From northwestern areas. The current evaluation gives a complete summary of the chemical materials and organic results (antibacterial and anti-parasitic specially scabies) of this species.To examine the qualitative and quantitative analyses of methanolic and ethanolic extracts to screen the phytochemical contents, sulfur containing compound present in Salvadora persica against secondary bacterial infection of scabies. Numerous compounds were discovered using GCMS analysis, biological activities, Molecular docking and anti-bacterial activity of leaf extracts. It contributes to widespread disease brought on by secondary infections and post-infectious conditions such acute post-streptococcal glomerulonephritis Sarcoptic scabies mites' variant Hominis can be killed by sulfur-containing compounds. The extract of the particular elements that have an effect against scabies and the subsequent bacterial infection inside the single dose. They can protect against secondary bacterial scabies infections. The potential interaction and binding affinity between ligands2-(2 Methyl vinyl) thiophene, Benzene, (Isothiocyanatomethyl) and Benzyl Nitrile and protein (3h7t) were analyzed by Auto dockvina. The ligand tended to bind with the binding energy − 4.3kcal/mol, -5.4kcal/mol and − 5.7kcal/mol respectively.

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Section: Discussionmentioning

confidence: 99%

Therapeutic effects of Salvadora persica extracts against Sarcoptes scabiei var. Hominis and their Secondary Infections

Shahid

Arif

Ejaz

et al. 2023

Preprint

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“…e utilization of natural products for the treatment has been mentioned since the oldest historical points [2]; the traditional medicines were unlimited sources for bioactive natural compounds such as flavonoids [3][4][5], alkaloids [6], saponins [7][8][9], isochromenes [10], α-pyrones [11,12], diterpenoids [13], sesquiterpenoids [14,15], and steroids [16].…”

Section: Introductionmentioning

confidence: 99%

Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Metwaly

Elwan

El-Attar

et al. 2022

Journal of Chemistry

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Continuing our antecedent work against COVID-19, a set of 5956 compounds of traditional Chinese medicine have been virtually screened for their potential against SARS-CoV-2 helicase (PDB ID: 5RMM). Initially, a fingerprint study with VXG, the ligand of the target enzyme, disclosed the similarity of 187 compounds. Then, a molecular similarity study declared the most similar 40 compounds. Subsequently, molecular docking studies were carried out to examine the binding modes and energies. Then, the most appropriate 26 compounds were subjected to in silico ADMET and toxicity studies to select the most convenient inhibitors to be: (1R,2S)-ephedrine (57), (1R,2S)-norephedrine (59), 2-(4-(pyrrolidin-1-yl)phenyl)acetic acid (84), 1-phenylpropane-1,2-dione (195), 2-methoxycinnamic acid (246), 2-methoxybenzoic acid (364), (R)-2-((R)-5-oxopyrrolidin-3-yl)-2-phenylacetic acid (405), (Z)-6-(3-hydroxy-4-methoxystyryl)-4-methoxy-2H-pyran-2-one (533), 8-chloro-2-(2-phenylethyl)-5,6,7-trihydroxy-5,6,7,8-tetrahydrochromone (637), 3-((1R,2S)-2-(dimethylamino)-1-hydroxypropyl)phenol (818), (R)-2-ethyl-4-(1-hydroxy-2-(methylamino)ethyl)phenol (5159), and (R)-2-((1S,2S,5S)-2-benzyl-5-hydroxy-4-methylcyclohex-3-en-1-yl)propane-1,2-diol (5168). Among the selected 12 compounds, the metabolites, compound 533 showed the best docking scores. Interestingly, the MD simulation studies for compound 533, the one with the highest docking score, over 100 ns showed its correct binding to SARS-CoV-2 helicase with low energy and optimum dynamics. Finally, MM-PBSA studies showed that 533 bonded favorably to SARS-CoV-2 helicase with a free energy value of −83 kJ/mol. Further, the free energy decomposition study determined the essential amino acid residues that contributed favorably to the binding process. The obtained results give a huge hope to find a cure for COVID-19 through further in vitro and in vivo studies for the selected compounds.

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Salvadora persica L.: Toothbrush tree with health benefits and industrial applications – An updated evidence-based review

Farag

Abdel‐Mageed

Gamal

et al. 2021

Saudi Pharmaceutical Journal

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Salvadora persica L. is also known as Arak (in Arabic) and Peelu (in Urdu). Its frequent use as a toothbrush (miswak) is highly recommended by Prophet Muhammad. With a long history in folk medicine for centuries, S. persica was used in oral hygiene, food, cosmetics, fuel, and even as a medicine. Previous phytochemical investigation of its different parts afforded different classes of secondary metabolites such as flavonoids, glycosides, sterols, terpenes, carbohydrates and alkaloids. Organic sulfur-containing compounds and elemental sulfur are also present. In addition, there is a huge research on its biological potentials and industrial applications. Many pharmacological activities were reported experimentally, including antimicrobial, antioxidant, analgesic, anthelmintic, anti-inflammatory, antiulcer, sedative, anticonvulsant, anti-osteoporosis, antidiabetic, hypo-lipidemic, in addition to wound-healing, antidepressant and antitumor activities. Recently, a possible activity against COVID-19 protease was documented by molecular docking. This review tries to provide a recent detailed documentation of folk and modern uses of S. persica, focusing on the possible relations between its chemical constituents, pharmacological properties, and industrial applications. Moreover, a brief about recent analytical and validation methods for the major antimicrobial component is reported.

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Biological evaluation and molecular docking study of metabolites from Salvadora Persica L. Growing in Egypt

Cited by 18 publications

References 1 publication

Therapeutic effects of Salvadora persica extracts against Sarcoptes scabiei var. Hominis and their Secondary Infections

Therapeutic effects of Salvadora persica extracts against Sarcoptes scabiei var. Hominis and their Secondary Infections

Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Salvadora persica L.: Toothbrush tree with health benefits and industrial applications – An updated evidence-based review

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