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Title chemical composition, in vitro antifungal activity, dft, molecular docking and molecular dynamics simulation studies of the essential oil from anvillea gracinii subsp. radiata (coss. & durieu) anderb
Journal journal of essential oil research
Year 2022
DOI 10.1080/10412905.2022.2109767
Cited By 7
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Abstract
this study describes the chemical composition and the in vitro antifungal activity of the essential oil (eo) of anvillea gracinii subsp. radiata aerial parts against three phytopathogenic using the poisoned food (pf) and the volatile assay (va) techniques. gas chromatography (gc) and gas chromatography/mass spectrometry (gc-ms) allowed the identification of 35 compounds which cis 8-acetoxychrysantenyl acetate (cis8aca) (30.8%), cis-chrysanthenyl acetate (15.5%), 6-oxocyclonerolidol (14.9%) and -cadinol (7.4%) are the main constituents. in va test, the minimum inhibitory concentrations (mic) are 0.50 ul/ml for b. cinerea and p. expansum and 1.00 ul/ml for r. stolonifer, but they are 0.125 ul/ml for b. cinerea and 0.25 ul/ml for other fungi using pf technique. molecular docking and molecular dynamics (md) simulations revealed that cis8aca has the smallest docking energy (-8.9 kcal.mol-1) indicating its high affinity to bind to the active site of the c14dm thereby forming a stable cis8aca -c14dm complex.
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Plants
35
Compounds
35
Records

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Compounds
Plants
Plant Parts
All Records
CompoundCount
beta-pinene1
cis8-acetoxychrysantenyl acetate1
cedroxyde1
caryophyllene oxide1
carvone1
carvacrol1
camphor1
bornyl acetate1
borneol1
cis-chrysanthenyl acetate1
beta-eudesmol1
alpha-oxobisabolene1
alpha-humulene1
alpha-cadinol1
6-oxocyclonerolidol1
6-methyl-5-hepten-2-one1
6-hydroxcyclonerolidol1
1,8-cineol1
linalool1
trans-carveol1
terpinen-4-ol1
t-cadinol1
piperitenone oxide1
para-cymene1
nonanoic acid1
myrtenyl acetate1
myrtenol1
trans-pinocarveol1
kessane1
isoneral1
geranyl isovalerate1
geranyl isobutyrate1
geraniol1
gamma-muurolene1
gamma-cadinene1
PlantFamily
Anvillea graciniiasteraceae
Plant PartCount
aerial parts35
PlantCompoundPart%
Anvillea gracinii 1,8-cineol aerial parts 0.7
Anvillea gracinii 6-hydroxcyclonerolidol aerial parts 2.7
Anvillea gracinii 6-methyl-5-hepten-2-one aerial parts 0.1
Anvillea gracinii 6-oxocyclonerolidol aerial parts 14.9
Anvillea gracinii alpha-cadinol aerial parts 0.7
Anvillea gracinii alpha-humulene aerial parts 0.3
Anvillea gracinii alpha-oxobisabolene aerial parts 0.5
Anvillea gracinii beta-eudesmol aerial parts 0.4
Anvillea gracinii beta-pinene aerial parts 0.6
Anvillea gracinii borneol aerial parts 0.2
Anvillea gracinii bornyl acetate aerial parts 0.2
Anvillea gracinii camphor aerial parts 1.4
Anvillea gracinii carvacrol aerial parts 2.8
Anvillea gracinii carvone aerial parts 1.4
Anvillea gracinii caryophyllene oxide aerial parts 0.8
Anvillea gracinii cedroxyde aerial parts 0.3
Anvillea gracinii cis-chrysanthenyl acetate aerial parts 15.5
Anvillea gracinii cis8-acetoxychrysantenyl acetate aerial parts 30.8
Anvillea gracinii gamma-cadinene aerial parts 0.6
Anvillea gracinii gamma-muurolene aerial parts 1.1
Anvillea gracinii geraniol aerial parts 0.2
Anvillea gracinii geranyl isobutyrate aerial parts 0.5
Anvillea gracinii geranyl isovalerate aerial parts 0.5
Anvillea gracinii isoneral aerial parts 0.4
Anvillea gracinii kessane aerial parts 0.7
Anvillea gracinii linalool aerial parts 0.5
Anvillea gracinii myrtenol aerial parts 0.8
Anvillea gracinii myrtenyl acetate aerial parts 2.2
Anvillea gracinii nonanoic acid aerial parts 0.1
Anvillea gracinii para-cymene aerial parts 0.1
Anvillea gracinii piperitenone oxide aerial parts 0.1
Anvillea gracinii t-cadinol aerial parts 7.4
Anvillea gracinii terpinen-4-ol aerial parts 0.3
Anvillea gracinii trans-carveol aerial parts 0.4
Anvillea gracinii trans-pinocarveol aerial parts 0.5