Anti-Proliferative Activity of Piper trioicum Leaf Essential Oil Based on Phytoconstituent Analysis, Molecular Docking and In Silico ADMET Approaches

2021 ◽  
Vol 25 ◽  
Author(s):  
Sudipta Jena ◽  
Asit Ray ◽  
Ambika Sahoo ◽  
Prabhat Kumar Das ◽  
Pradeep Kumar Kamila ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Cell Lines ◽  
In Silico ◽  
Proliferative Activity ◽  
In Silico Admet ◽  
Leaf Essential Oil ◽  
Ht 29

Background: The essential oils isolated from several medicinal plants are reported to have anticancer activities. Both the essential oil and extracts of many Piper species (Piperaceae) possess potential cytotoxic effect against cancer cell lines and are being used in traditional system of medicine for the treatment of cancer. There is a need to evaluate and validate the anticancer properties of essential oils extracted from other wild species of Piper. Objective: The current research was undertaken to determine the chemical composition and investigate the anti-proliferative activity of wild growing Piper trioicum leaf essential oil. The selected five major constituents were subjected to molecular docking to identify possible modes of binding against serine/threonine-protein kinase (MST3) protein Methods: The essential oil of leaf of P. trioicum was extracted by hydro distillation method and its chemical composition was carried out by GC-FID and GC-MS. The anti-proliferative activity of the essential oil was evaluated by MTT assay against normal (3T3-L1) and various cancer (HCT 116, HT-29, PC-3 and HepG2) cell lines. Molecular docking analysis was performed using AutoDock 4.2 software. The pharmacokinetic and pharmacodynamic properties of the major constituents were determined using absorption, distribution, metabolization, excretion and toxicity (ADMET) analysis. Results: The GC-MS analysis revealed the identification of 45 constituents with δ-cadinene (19.57%), germacrene-D (8.54%), β-caryophyllene (6.84%), 1-epi-cubenol (4.83%) and α-pinene (4.52%) were found to be predominant constituents in the leaf essential oil of P. trioicum. The highest cytotoxicity of essential oil was observed against HT-29 cells (IC50 value of 33.14 µg/ml). 1-epi-cubenol and δ-Cadinene exhibited low binding energy values of -6.25 and -5.92 kcal/mol, respectively. For prediction of in silico pharmacokinetic and druglike properties of the major compounds, ADMET prediction tool was also used, the results of which came within the ideal range. Conclusion: The present findings demonstrated that P. trioicum essential oil possesses significant anti-proliferative activity and could be effective against cancer treatment.

scholarly journals Chemical Composition of Cinnamomum verum Leaf and Flower Essential Oils and Analysis of Their Antibacterial, Insecticidal, and Larvicidal Properties

Molecules ◽  
2021 ◽  
Vol 26 (20) ◽  
pp. 6303
Author(s):  
Arunaksharan Narayanankutty ◽  
Krishnaprasad Kunnath ◽  
Ahmed Alfarhan ◽  
Rajakrishnan Rajagopal ◽  
Varsha Ramesh
Keyword(s):  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Callosobruchus Maculatus ◽  
Sitophilus Oryzae ◽  
Microbial Pathogens ◽  
Traditional Medicines ◽  
Significant Toxicity ◽  
Leaf Essential Oil ◽  
Different Parts

Cinnamomum verum is widely used in traditional medicines, and the different parts of the plant, such as bark, leaves, and flowers, are used for essential oil production. The present study compared the chemical composition of the essential oil of C. verum extracted from the leaves and flowers. In addition, efficacy of these essential oils against the two common pests Sitophilus oryzae and Callosobruchus maculatus was also evaluated. The results indicated the presence of cinnamaldehyde, eugenol, caryophyllene, and linalool in these essential oils, however, at different concentrations. The leaf essential oil was found to be 10–20% more effective as a fumigant against both the pests. Likewise, the leaf essential oil found to repel these pests even at lower concentrations than that of flower essential oil of C. verum. Besides, these essential oils were also effective in controlling the growth of various gram positive and gram negative microbial pathogens and possibly a safeguard for human health. On contrary, both the essential oils were found to be safe for the application on grains, as indicated by their germination potentials. It was also observed that these essential oils do not cause any significant toxicity to guppy fishes, thus confirming their ecological safety for use as a biopesticide.

scholarly journals Extraction, Chemical Composition, and Anticancer Potential of Origanum onites L. Essential Oil

Molecules ◽  
2019 ◽  
Vol 24 (14) ◽  
pp. 2612 ◽  
Author(s):  
Katerina Spyridopoulou ◽  
Eleni Fitsiou ◽  
Eleni Bouloukosta ◽  
Angeliki Tiptiri-Kourpeti ◽  
Manolis Vamvakias ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Essential Oil ◽  
Cell Lines ◽  
Cancer Cell ◽  
Antiproliferative Activity ◽  
Biological Activities ◽  
Colorectal Cancer Cell Line ◽  
Ht 29 ◽  
Origanum Onites

Origanum species are plants rich in volatile oils that are mainly used for culinary purposes. In recent years, there has been a growing interest in the biological activities of their essential oils. Origanum onites L. is a plant mainly found in Greece, Turkey, and Sicily, whose oil is rich in carvacrol, a highly bioactive phytochemical. The aim of this study was to analyze the chemical composition of Origanum onites essential oil (OOEO), and investigate its potential anticancer effects in vitro and in vivo. GC/MS analysis identified carvacrol as OOEO’s main constituent. In vitro antiproliferative activity was assayed with the sulforhodamine B (SRB) assay against human cancer cell lines from four tumor types. HT-29, a colorectal cancer cell line, was the most sensitive to the antiproliferative activity of OOEO. Wound-healing assay and Annexin V-PI staining were employed to investigate the antimigratory and the pro-apoptotic potential of OOEO, respectively, against human (HT-29) and murine (CT26) colon cancer cells. Notably, OOEO attenuated migration and induced apoptosis-related morphological changes in both cell lines. Prophylactic oral administration of the oil in a BALB/c experimental mouse model inhibited the growth of syngeneic CT26 colon tumors. As far as we know, this is the first report on the antitumor potential of orally administered OOEO.

scholarly journals Chemical Composition, Total Phenolic Content, and Antioxidant Activities of the Essential Oils of the Leaves and Fruit Pulp of Annona muricata L. (Soursop) from Ghana

2019 ◽  
Vol 2019 ◽  
pp. 1-9 ◽  
Author(s):  
Joseph Nana Gyesi ◽  
Rita Opoku ◽  
Lawrence Sheringham Borquaye
Keyword(s):  
Hydrogen Peroxide ◽  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Antioxidant Activities ◽  
Total Phenolic ◽  
Moderate Activity ◽  
Annona Muricata ◽  
Fruit Pulp ◽  
Leaf Essential Oil

Annona muricata, also called soursop, is widespread in many tropical countries, and various parts of the plant have been shown to possess very good pharmacological properties. This work evaluated the chemical composition and antioxidant activities of essential oils obtained from the fruit pulp and leaves of soursop. Essential oils were obtained via hydrodistillation and characterized by gas chromatography-mass spectrometry. Antioxidant potential was evaluated via the phosphomolybdenum, hydrogen peroxide scavenging, and 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging assays. In the leaf essential oil, a total of 31 compounds were identified with δ-cadinene (22.58%) and α-muurolene (10.64%) being the most abundant. Thirty-two compounds were identified in the fruit pulp essential oil with Ç-sitosterol (19.82%) and 2-hydroxy-1-(hydroxymethyl) ethyl ester (13.48%) being present in high amounts. Both essential oils showed very good total antioxidant capacities (49.03 gAAE/100 g and 50.88 gAAE/100 g for fruit pulp and leaf essential oils, respectively). The IC50 values from the DPPH assay were 244.8 ± 3.2 μg/mL for leaf essential oil and 512 ± 5.1 μg/mL for the fruit pulp essential oil. At 1 mg/mL, hydrogen peroxide scavenged was below 50% for both leaf and fruit pulp essential oils, indicating moderate activity. These results suggest possible application of the essential oils of Annona muricata in food preservation and processing.

A comparative analysis of bark and leaf essential oil and their chemical composition, antioxidant, anti-inflammatory, antimicrobial activities and genotoxic potential of North East Indian Cinnamomum zeylanicum Blume

2019 ◽  
Vol 09 ◽  
Author(s):  
Roktim Gogoi ◽  
Neelav Sarma ◽  
Rikraj Loying ◽  
Sudin Kumar Pandey ◽  
Twahira Begum ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Protein Denaturation ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Cinnamomum Zeylanicum ◽  
North East ◽  
Leaf Essential Oil ◽  
Anti Inflammatory

Background: Cinnamomum zeylanicum Blume bark and leaf essential oil possesses eugenol as the major component. Both the essential oil have the potential antioxidant, anti-inflammatory, antimicrobial and negligible genotoxicity. Objective: A comparative chemical composition and biological evaluation of Cinnamomum zeylanicum Blume, bark and leaf essential oils, originated from North-East India has been investigated in the present study. Methods: Gas chromatography/mass spectroscopy analysis was used to investigate the chemical composition of the essential oil samples. DPPH free radical scavenging activity, reducing power assay was used for antioxidant activity evaluation. Similarly, egg albumin denaturation assay, protease inhibitory activities were used for anti-inflammatory activity, while genotoxicity was evaluated by using Allium cepa assay. Results: The results showed that eugenol is the major component of C. zeylanicum bark (84.48%) and leaf (48.78 %) essential oil. Significant antioxidant activity were observed for both essential oils in the DPPH free radical scavenging assay (IC50= 103.2 μg/mL, bark; IC50= 234.7 μg/mL, leaf), and reducing power assay (absorbance of 1.802 nm, 0.907 nm in 48 µg/mL for bark and leaf essential oil respectively). In-vitro anti-inflammatory activity revealed strong potential of leaf essential oil (protein denaturation assay, IC50= 0.05279 μg/mL; protease inhibitory activity IC50= 3.607 μg/mL) in comparison to bark essential oil (protein denaturation assay IC50= 0.1491, protease inhibitory activity IC50= 61.06). Allium cepa root growth test, mitotic index, and chromosomal aberration test were performed to investigate the genotoxicity of C. zeylanicum bark and leaf essential oil, which resulted no toxic nature of both the essential oils. Antimicrobial activity against eight bacterial and fungal strains revealed good antimicrobial properties with the MIC value of Staphylococcus aureus at 5 μL/mL (bark), Aspergillus niger at 2.5 μL/mL (bark); Bacillus cereus at 5 μL/mL (leaf), Aspergillus niger at 2.5 μL/mL (leaf). Conclusion: Collectively, these findings indicated the strong biological potential of both essential oils, although bark essential possesses better biologically activities than the leaf essential oil and could be used in the food and beverages industries.

scholarly journals Screening of Chemical Composition, in vitro Antioxidant, α-Amylase and α-Glucosidase Inhibitory Activities of the Leaf Essential Oils of Cinnamomum wightii from Different Populations

2018 ◽  
Vol 13 (11) ◽  
pp. 1934578X1801301 ◽  
Author(s):  
Venkatraman Sriramavaratharajan ◽  
Ramar Murugan
Keyword(s):  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Slow Release ◽  
Leaf Essential Oil ◽  
Different Populations ◽  
Inhibitory Activities ◽  
The Western Ghats ◽  
Nutraceutical Products

Cnnamomum wightii is an endemic species of the Western Ghats, India and is used in Ayurveda and Siddha systems of medicine. Its bark and leaves are adulterated with commercial cinnamon in southern India. Despite its medicinal and commercial importance, the species remains underexplored. The objective of the present work was to screen the chemical composition, in vitro antioxidant, α-amylase and α-glucosidase inhibitory activities of the leaf essential oil of C. wightii collected from different populations. GC-FID and GC-MS analyses of the leaf essential oils from seven accessions enabled the identification of a total of 70 constituents, of which only 16 compounds were present in all samples. Eleven major constituents (> 5%) were identified, of which only linalool and spathulenol were present in all accessions as major constituents. Among seven accessions, essential oil from Parson's valley, Nilgiris exhibited better antioxidant activity with IC50 values of 2.552 ± 0.13 and 3.485 ± 0.09 mg/mL for ABTS and DPPH respectively. The essential oil from Korakundah, Nilgiris showed better hypoglycemic activity with IC50 values of 1.617 ± 0.02 and 1.146 ± 0.02 mg/mL for α-amylase and α-glucosidase inhibitory activities respectively. The leaf essential oils of C. wightii may be used in nutraceutical products focusing diabetes mellitus as the moderate inhibition of the metabolic enzymes has the advantage of slow release of glucose.

scholarly journals ANALYSIS OF ESSENTIAL OIL CONSTITUENTS OF THREE ANNONA SPECIES GROWING IN KERALA, INDIA

2021 ◽  
Vol 12 (5) ◽  
pp. 45-48
Author(s):  
Sonia Mol Joseph ◽  
Amala Dev A R
Keyword(s):  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Mass Spectrometry Analysis ◽  
Gas Chromatography Mass Spectrometry ◽  
Spectrometry Analysis ◽  
South Indian ◽  
Germacrene D ◽  
Leaf Essential Oil ◽  
The Common

The volatile chemical composition of leaf essential oils of three Annona species (Annona cherimola, Annona muricata and Annona squamosa) from the different regions of Kerala, South Indian was determined using gas chromatography-mass spectrometry analysis. A total of 41 constituents belonging to monoterpenoids, sesquiterpenoids and diterpenoids were identified. Monoterpenes and sesquiterpenoids were the major class of volatile compounds in most of the Annona species examined. The study led to the identification of major compounds as germacrene D (23.5%), bicyclogermacrene (14.6%) and β-caryophyllene (11.7%) in A. cherimola, α-pinene (13.3%), β-caryophyllene (11.2%) and β-pinene (10.1%) in A. muricata, and β-caryophyllene (11.9%) and α-pinene (8.2%) in A. squamosa respectively. The examined essential oils showed that β-caryophyllene is the common constituent identified in all the three species and other constituents are more specific for each species under study. Present investigation reports, a comparison of essential oil compositions of three Annona species from Kerala. Results of this study prove that essential oils examined have considerable dissimilarity in chemical composition with previously reported leaf essential oil compositions from other regions. A chemotaxonomic analysis of these essential oils based on the distribution of compounds has revealed an efficient method to differentiate Annona species unambiguously.

scholarly journals Seasonal Variation in the Leaf Essential Oil Composition of Zanthoxylum clava-herculis growing in Huntsville, Alabama

2010 ◽  
Vol 5 (3) ◽  
pp. 1934578X1000500 ◽  
Author(s):  
Lauren C. Eiter ◽  
Henry Fadamiro ◽  
William N. Setzer
Keyword(s):  
Seasonal Variation ◽  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Growing Season ◽  
Essential Oil Composition ◽  
Oil Composition ◽  
Monoterpene Hydrocarbons ◽  
Leaf Essential Oil ◽  
Individual Trees

The seasonal variation in the chemical composition of the leaf essential oil of Zanthoxylum clava-herculis has been analyzed by GC-MS. Three individual trees were sampled four times during the course of the 2004 growing season. Notable differences were recorded in the essential oil yields from the three trees on the four collection dates; yields were highest in May and lowest in July The leaf essential oils were made up of 25 components, largely menthane monoterpenoids, dominated by limonene (44-73%) and 1,8-cineole (16-43%), with lesser amounts of α-thujene, linalool, γ-terpinene, and α-terpineol. The ratio of oxygenated monoterpenoids to monoterpene hydrocarbons generally increased during the season, largely reflected in the 1,8-cineole/limonene ratio.

Chemical Composition and Antibacterial Activity of Essential Oils of Three Medicinal Plants from Algerian Semi-Arid Climatic Zone

2018 ◽  
Vol 16 (S1) ◽  
pp. S155-S163 ◽  
Author(s):  
S. Mehalaine ◽  
O. Belfadel ◽  
T. Menasria ◽  
A. Messaili
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Pseudomonas Aeruginosa ◽  
Antibacterial Activity ◽  
Chemical Composition ◽  
Essential Oil ◽  
Essential Oils ◽  
Rosmarinus Officinalis ◽  
Salvia Officinalis ◽  
Thymus Algeriensis

The present study was carried out to determine, for the first time, the chemical composition and antibacterial activity of essential oils derived from the aerial parts of three aromatic plants Thymus algeriensis Boiss & Reut, Rosmarinus officinalis L., and Salvia officinalis L. growing under semiarid conditions. The essential oils were chemically analyzed and identified by gas chromatography (GC) and GC/ mass spectrometry (GC/MS) and their antimicrobial activity was individually evaluated against Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa using both agar disk diffusion and agar dilution methods. The major constituents of Thymus algeriensis essential oil were identified as camphor (13.62%), 1,8-cineol (6.00%), borneol (5.74%), viridiflorol (4.00%), and linalool (3.93%). For Rosmarinus officinalis essential oil, 48 compounds were characterized, of which the main constituents were camphor (17.09%), Z-β-ocimene (10.88%), isoborneol (9.68%), α-bisabolol (7.89%), and borneol (5.11%). While, Salvia officinalis essential oil was characterized by β-thujone (16.44%), followed by viridiflorol (10.93%), camphor (8.99%), 1,8-cineol (8.11%), trans-caryophyllene (5.85%), and α-humulene (4.69%) as the major components. Notably, results from antibacterial screening indicated that Thymus algeriensis and Salvia officinalis essential oils exhibited a strong inhibitory effect against both Escherichia coli and Staphylococcus aureus compared to Rosmarinus officinalis essential oil. Further, less activity was recorded against Pseudomonas aeruginosa for the three tested essential oils.

Molecular Docking and In Silico ADMET Study Reveals Flavonoids as a Potential Inhibitor of Aromatase

2017 ◽  
Vol 14 (11) ◽  
Author(s):  
Umang Shah ◽  
Samir Patel ◽  
Mehul Patel ◽  
Jagat Upadhayay
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Potential Inhibitor ◽  
In Silico Admet

2,4-Dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic Acid Derivatives: In Vitro Antidiabetic Activity, Molecular Modeling and In silico ADMET Screening

2019 ◽  
Vol 15 (2) ◽  
pp. 186-195 ◽  
Author(s):  
Samridhi Thakral ◽  
Vikramjeet Singh
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Inhibitory Activity ◽  
In Silico ◽  
Computational Study ◽  
Antidiabetic Activity ◽  
Standard Drug ◽  
Benzoic Acid Derivatives ◽  
In Silico Admet ◽  
Inhibitory Potential

Background: Postprandial hyperglycemia can be reduced by inhibiting major carbohydrate hydrolyzing enzymes, such as α-glucosidase and α-amylase which is an effective approach in both preventing and treating diabetes. Objective: The aim of this study was to synthesize a series of 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl] benzoic acid derivatives and evaluate α-glucosidase and α-amylase inhibitory activity along with molecular docking and in silico ADMET property analysis. Method: Chlorosulfonation of 2,4-dichloro benzoic acid followed by reaction with corresponding anilines/amines yielded 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic acid derivatives. For evaluating their antidiabetic potential α-glucosidase and α-amylase inhibitory assays were carried out. In silico molecular docking studies of these compounds were performed with respect to these enzymes and a computational study was also carried out to predict the drug-likeness and ADMET properties of the title compounds. Results: Compound 3c (2,4-dichloro-5-[(2-nitrophenyl)sulfamoyl]benzoic acid) was found to be highly active having 3 fold inhibitory potential against α-amylase and 5 times inhibitory activity against α-glucosidase in comparison to standard drug acarbose. Conclusion: Most of the synthesized compounds were highly potent or equipotent to standard drug acarbose for inhibitory potential against α-glucosidase and α-amylase enzyme and hence this may indicate their antidiabetic activity. The docking study revealed that these compounds interact with active site of enzyme through hydrogen bonding and different pi interactions.

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