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 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 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

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.

scholarly journals Insilico Molecular Docking Studies of Volatile Compounds Identified by GC-MS from Tagetes Species Against Mamestra brassicae (Linnaeus, 1758)

2021 ◽  
Vol 20 (3) ◽  
Author(s):  
S.R. Krishna Motukuri ◽  
D. Vijaya Nagini ◽  
J. Nallamothu ◽  
S. Karthikeyan
Keyword(s):  
Molecular Docking ◽  
Volatile Compounds ◽  
Cost Effective ◽  
Docking Studies ◽  
Gas Chromatography Mass Spectrometry ◽  
Mamestra Brassicae ◽  
Natural Origin ◽  
Molecular Docking Studies ◽  
Pharmacologically Active ◽  
Pharmacologically Active Compounds

Plants evolved to be a potential source of pharmacologically active compounds that are being widely accepted as insect repellent compounds for generations. Products of natural origin are mostly preferred over synthetic compounds because of fewer side effects on human health and the environment, have the potential to be produced locally, cost-effective, and are proved to be more efficient. They are best suited in organic food production and can play a much greater role in developing countries as a new class of eco-friendly products for controlling pests. In turn, the development of repellents is desirable alternatives to synthetic chemical insecticides for controlling pests. In the process of continual search for insect-based repellents of natural origin, a wide number of Tagetes species have been archived and all parts of this plant from root to seed possess a range of phytochemicals that are responsible for the repellent activity. The present study concentrates on the identification of active volatile compounds from Tageteserecta leaves by Gas chromatography-mass spectrometry (GC-MS) analysis and further evaluation through molecular docking studies of identified compounds against Mamestra brassicae.

scholarly journals Eucalyptol (1,8 cineole) from Eucalyptus Essential Oil a Potential Inhibitor of COVID 19 Corona Virus Infection by Molecular Docking Studies

2020 ◽  
Author(s):  
Arun Dev Sharma ◽  
inderjeet kaur
Keyword(s):  
Molecular Docking ◽  
Essential Oil ◽  
Active Site ◽  
Hydrophobic Interactions ◽  
Rna Virus ◽  
Docking Studies ◽  
Active Site Residues ◽  
Virus Family ◽  
Molecular Docking Studies ◽  
Corona Virus

Background: COVID-19, a member of corona virus family is spreading its tentacles across the world due to lack of drugs at present. Associated with its infection are cough, fever and respiratory problems causes more than 15% mortality worldwide. It is caused by a positive, single stranded RNA virus from the enveloped coronaviruse family. However, the main viral proteinase (Mpro/3CLpro) has recently been regarded as a suitable target for drug design against SARS infection due to its vital role in polyproteins processing necessary for coronavirus reproduction.Objectives: The present in silico study was designed to evaluate the effect of Eucalyptol (1,8 cineole), a essential oil component from eucalyptus oil, on Mpro by docking study.Methods: In the present study, molecular docking studies were conducted by using 1-click dock and swiss dock tools. Protein interaction mode was calculated by Protein Interactions Calculator.Results: The calculated parameters such as RMSD, binding energy, and binding site similarity indicated effective binding of eucalyptol to COVID-19 proteinase. Active site prediction further validated the role of active site residues in ligand binding. PIC results indicated that, Mpro/eucalyptol complexes forms hydrophobic interactions, hydrogen bond interactions and strong ionic interactions.Conclusions: Therefore, eucalyptol may represent potential treatment potential to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.

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