Home Profiles Search Statistics About Contact Us Geolocation FAIR Data Cite Us

πŸ“„ Publication Info

Title in silicoinvestigations of somecyperus rotunduscompounds as potential anti-inflammatory inhibitors of 5-lo and lta4h enzymes
Journal journal of biomolecular structure and dynamics
Year 2021
DOI 10.1080/07391102.2021.1960197
Cited By 12
OpenAlex View β†—
Full Text View Full Publication β†—
Abstract
l. and to model the interaction of some known anti-inflammatory molecules with two key enzymes involved in inflammation, 5-lypoxygenase (5-lo) and leukotriene a4 hydrolase (lta4h). gas chromatography/gas chromatography-mass spectrometry (gc/gc-ms) revealed that 92.7% of the essential oil contains 35 compounds, including oxygenated sesquiterpenes (44.2%), oxygenated monoterpenes (30.2%), monoterpene hydrocarbons (11.8%) and sesquiterpene hydrocarbons (6.5%). the major identified oxygenated terpenes are humulene oxide ii, caryophyllene oxide, khusinol, agarospirol, spathulinol and trans-pinocarveol myrtenol and -terpineol are known to exhibit anti-inflammatory activities. several complexes obtained after docking the natural terpenes with 5-lo and lta4h have shown strong hydrogen bonding interactions. the best docking energies were found with -terpineol, myrtenol and khusinol. the interaction between the natural products and amino-acid residues his367, ile673 and gln363 appears to be critical for 5-lo inhibition, while the interaction with residues glu271, his295, tyr383, tyr378, glu318, glu296 and asp375 is critical for lta4h inhibition. molecular dynamics (md) trajectories of the selected docked complexes showed stable backbone root mean square deviation (rmsd), supporting the stability of the natural product-enzyme interaction.communicated by ramaswamy h. sarma.
1
Plants
35
Compounds
35
Records

πŸ”— Publication Network

πŸ”— Standard
βš–οΈ Weighted (by Amount)
Loading network…
Compounds
Plants
Plant Parts
All Records
CompoundCount
para-mentha-1,5-dien-8-ol1
cyperene1
dehydrosabinaketone1
humulene oxide ii1
khusinol1
limonene1
myrtenol1
para-cymen-8-ol1
para-cymene1
cis-verbenol1
pinocarvone1
spathulenol1
tau-muurolol1
terpinolene1
thuja-2,4(10)-diene1
trans-carveol1
trans-pinocarveol1
verbenone1
alpha-terpineol1
4-terpineol1
agarospirol1
alpha-bulnesene1
alpha-campholenal1
alpha-copaene1
alpha-guaiene1
alpha-humulene1
alpha-pinene1
1,8-cineole1
beta-caryophyllene1
beta-elemene1
beta-pinene1
carvone1
caryophylla-4(14),8(15)-dien-5-ol1
caryophyllene oxide1
cis-muurolene1
PlantFamily
Cyperus rotunduscyperaceae
Plant PartCount
root35
PlantCompoundPart%
Cyperus rotundus 1,8-cineole root 0.6
Cyperus rotundus 4-terpineol root 1.1
Cyperus rotundus agarospirol root 2.6
Cyperus rotundus alpha-bulnesene root 1
Cyperus rotundus alpha-campholenal root 0.5
Cyperus rotundus alpha-copaene root 0.7
Cyperus rotundus alpha-guaiene root 0.7
Cyperus rotundus alpha-humulene root 1.3
Cyperus rotundus alpha-pinene root 4.6
Cyperus rotundus alpha-terpineol root 1.9
Cyperus rotundus beta-caryophyllene root 0.4
Cyperus rotundus beta-elemene root 0.5
Cyperus rotundus beta-pinene root 4.6
Cyperus rotundus carvone root 1.1
Cyperus rotundus caryophylla-4(14),8(15)-dien-5-ol root 1.3
Cyperus rotundus caryophyllene oxide root 13.3
Cyperus rotundus cis-muurolene root 0.5
Cyperus rotundus cis-verbenol root 0.9
Cyperus rotundus cyperene root 1.4
Cyperus rotundus dehydrosabinaketone root 0.4
Cyperus rotundus humulene oxide ii root 21.3
Cyperus rotundus khusinol root 2.7
Cyperus rotundus limonene root 1.1
Cyperus rotundus myrtenol root 6.5
Cyperus rotundus para-cymen-8-ol root 0.9
Cyperus rotundus para-cymene root 0.4
Cyperus rotundus para-mentha-1,5-dien-8-ol root 1.4
Cyperus rotundus pinocarvone root 1.4
Cyperus rotundus spathulenol root 2.3
Cyperus rotundus tau-muurolol root 0.7
Cyperus rotundus terpinolene root 0.6
Cyperus rotundus thuja-2,4(10)-diene root 0.5
Cyperus rotundus trans-carveol root 1.1
Cyperus rotundus trans-pinocarveol root 9.6
Cyperus rotundus verbenone root 2.8