Antibiofilm, Anti-Quorum Sensing Activities, and Molecular Docking Studies of Seriphidium quettense Essential Oil

2021 ◽  
Author(s):  
Rubina Naz Qaisrani ◽  
Shah Iram Niaz ◽  
Muhammad Akram ◽  
Abdul Rafey ◽  
Amanullah ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Quorum Sensing ◽  
Essential Oil ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Essential oil from the rhizomes of the Saudi and Chinese Zingiber officinale cultivars: Comparison of chemical composition, antibacterial and molecular docking studies

2020 ◽  
Vol 32 (8) ◽  
pp. 3343-3350
Author(s):  
Aaisha S. Al-Dhahli ◽  
Fatema A. Al-Hassani ◽  
Khaloud Mohammed Alarjani ◽  
Hany Mohamed Yehia ◽  
Wafa M. Al Lawati ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chemical Composition ◽  
Essential Oil ◽  
Zingiber Officinale ◽  
Docking Studies ◽  
Molecular Docking Studies

Quorum sensing inhibitory potential and molecular docking studies of sesquiterpene lactones from Vernonia blumeoides

2016 ◽  
Vol 126 ◽  
pp. 23-33 ◽  
Author(s):  
Abubakar Babando Aliyu ◽  
Neil Anthony Koorbanally ◽  
Brenda Moodley ◽  
Parvesh Singh ◽  
Hafizah Yousuf Chenia
Keyword(s):  
Molecular Docking ◽  
Quorum Sensing ◽  
Sesquiterpene Lactones ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Potential

scholarly journals Molecular Docking Studies of Aromatherapy Oils Against SARS-COV-2

2020 ◽  
Author(s):  
Maurice De Jesus ◽  
Jokent Gaza ◽  
Hiyas A. Junio ◽  
Ricky Nellas
Keyword(s):  
Molecular Docking ◽  
Essential Oil ◽  
Volatile Compounds ◽  
Methyl Salicylate ◽  
Clinical Investigation ◽  
Docking Studies ◽  
Spike Protein ◽  
Molecular Docking Studies ◽  
International Response ◽  
Essential Oil Compounds

<div>Emerging from Wuhan, China in December 2019, the SARS-CoV-2 virus has spread rapidly, prompting an immediate international response to contain the disease. In this paper, the most abundant volatile compounds in household aromatherapy ointments, namely, methyl salicylate, eucalyptol, α-pinene, menthol, camphor, linalool, and trans-pinocarveol were docked to key structures in SARS-CoV-2 invasion: its spike protein, and the human ACE2 and TMPRSS2 proteins. Based on the molecular docking results, the essential oil compounds methyl salicylate, eucalyptol, and α-pinene exhibit favorable binding to ACE2 and spike proteins. These compounds may be considered for clinical investigation.</div>

scholarly journals GC/MS Analysis of Essential Oil and Enzyme Inhibitory Activities of Syzygium cumini (Pamposia) Grown in Egypt: Chemical Characterization and Molecular Docking Studies

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6984
Author(s):  
Heba A. S. El-Nashar ◽  
Wagdy M. Eldehna ◽  
Sara T. Al-Rashood ◽  
Amal Alharbi ◽  
Razan O. Eskandrani ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Essential Oil ◽  
Chemical Characterization ◽  
Docking Studies ◽  
Gas Chromatography Mass Spectrometry ◽  
Diabetic Patients ◽  
Syzygium Cumini ◽  
Molecular Docking Studies ◽  
Ms Analysis ◽  
Ic50 Value

Syzygium cumini (Pomposia) is a well-known aromatic plant belonging to the family Myrtaceae, and has been reported for its various traditional and pharmacological potentials, such as its antioxidant, antimicrobial, anti-inflammatory, and antidiarrheal properties. The chemical composition of the leaf essential oil via gas chromatography–mass spectrometry (GC/MS) analysis revealed the identification of fifty-three compounds representing about 91.22% of the total oil. The identified oil was predominated by α-pinene (21.09%), followed by β-(E)-ocimene (11.80%), D-limonene (8.08%), β-pinene (7.33%), and α-terpineol (5.38%). The tested oil revealed a moderate cytotoxic effect against human liver cancer cells (HepG2) with an IC50 value of 38.15 ± 2.09 µg/mL. In addition, it effectively inhibited acetylcholinesterase with an IC50 value of 32.9 ± 2.1 µg/mL. Furthermore, it showed inhibitory properties against α-amylase and α-glucosidase with IC50 values of 57.80 ± 3.30 and 274.03 ± 12.37 µg/mL, respectively. The molecular docking studies revealed that (E)-β-caryophyllene, one of the major compounds, achieved the best docking scores of −6.75, −5.61, and −7.75 for acetylcholinesterase, α-amylase, and α-glucosidase, respectively. Thus, it is concluded that S. cumini oil should be considered as a food supplement for the elderly to enhance memory performance and for diabetic patients to control blood glucose.

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