3 research outputs found
Anti-inflammatory and Antiphytopathogenic Fungal Activity of 2,3-<i>seco</i>-Tirucallane Triterpenoids Meliadubins A and B from Melia dubia Cav. Barks with ChemGPS-NP and In Silico Prediction
Two new rearranged
2,3-seco-tirucallane triterpenoids,
meliadubins A (1) and B (2), along with
four known compounds, 3–6, were isolated
from the barks of Melia dubia Cav.
Compound 2 exhibited a significant inflammatory inhibition
effect toward superoxide anion generation in human neutrophils (EC50 at 5.54 ± 0.36 μM). It bound to active sites
of a human inducible nitric oxide synthase (3E7G) through interactions
with the residues of GLU377 and PRO350, which may benefit in reducing
the neutrophilic inflammation effect. The ChemGPS-NP interpretation
combined with bioactivity assay and in silico prediction results suggested 2 to be an agent for targeting iNOS with different mechanisms
as compared to a selected set of current approved drugs. Moreover,
compounds 1 and 2 showed remarkable inhibition
against the rice pathogenic fungus Magnaporthe oryzae in a dose-dependent manner with IC50 values of 137.20
± 9.55 and 182.50 ± 18.27 μM, respectively. Both 1 and 2 displayed interactions with the residue
of TYR223, a key active site of trihydroxynaphthalene reductase (1YBV).
The interpretation of 1 and 2 in the ChemGPS-NP
physical-chemical property space indicated that both compounds are
quite different compared to all members of a selected set of reference
compounds. In light of demonstrated biological activity and in silico
prediction experiments, both compounds possibly exhibited activity
against phytopathogenic fungi via a novel mode of action
Anti-inflammatory and Antiphytopathogenic Fungal Activity of 2,3-<i>seco</i>-Tirucallane Triterpenoids Meliadubins A and B from Melia dubia Cav. Barks with ChemGPS-NP and In Silico Prediction
Two new rearranged
2,3-seco-tirucallane triterpenoids,
meliadubins A (1) and B (2), along with
four known compounds, 3–6, were isolated
from the barks of Melia dubia Cav.
Compound 2 exhibited a significant inflammatory inhibition
effect toward superoxide anion generation in human neutrophils (EC50 at 5.54 ± 0.36 μM). It bound to active sites
of a human inducible nitric oxide synthase (3E7G) through interactions
with the residues of GLU377 and PRO350, which may benefit in reducing
the neutrophilic inflammation effect. The ChemGPS-NP interpretation
combined with bioactivity assay and in silico prediction results suggested 2 to be an agent for targeting iNOS with different mechanisms
as compared to a selected set of current approved drugs. Moreover,
compounds 1 and 2 showed remarkable inhibition
against the rice pathogenic fungus Magnaporthe oryzae in a dose-dependent manner with IC50 values of 137.20
± 9.55 and 182.50 ± 18.27 μM, respectively. Both 1 and 2 displayed interactions with the residue
of TYR223, a key active site of trihydroxynaphthalene reductase (1YBV).
The interpretation of 1 and 2 in the ChemGPS-NP
physical-chemical property space indicated that both compounds are
quite different compared to all members of a selected set of reference
compounds. In light of demonstrated biological activity and in silico
prediction experiments, both compounds possibly exhibited activity
against phytopathogenic fungi via a novel mode of action
Anti-inflammatory and Antiphytopathogenic Fungal Activity of 2,3-<i>seco</i>-Tirucallane Triterpenoids Meliadubins A and B from Melia dubia Cav. Barks with ChemGPS-NP and In Silico Prediction
Two new rearranged
2,3-seco-tirucallane triterpenoids,
meliadubins A (1) and B (2), along with
four known compounds, 3–6, were isolated
from the barks of Melia dubia Cav.
Compound 2 exhibited a significant inflammatory inhibition
effect toward superoxide anion generation in human neutrophils (EC50 at 5.54 ± 0.36 μM). It bound to active sites
of a human inducible nitric oxide synthase (3E7G) through interactions
with the residues of GLU377 and PRO350, which may benefit in reducing
the neutrophilic inflammation effect. The ChemGPS-NP interpretation
combined with bioactivity assay and in silico prediction results suggested 2 to be an agent for targeting iNOS with different mechanisms
as compared to a selected set of current approved drugs. Moreover,
compounds 1 and 2 showed remarkable inhibition
against the rice pathogenic fungus Magnaporthe oryzae in a dose-dependent manner with IC50 values of 137.20
± 9.55 and 182.50 ± 18.27 μM, respectively. Both 1 and 2 displayed interactions with the residue
of TYR223, a key active site of trihydroxynaphthalene reductase (1YBV).
The interpretation of 1 and 2 in the ChemGPS-NP
physical-chemical property space indicated that both compounds are
quite different compared to all members of a selected set of reference
compounds. In light of demonstrated biological activity and in silico
prediction experiments, both compounds possibly exhibited activity
against phytopathogenic fungi via a novel mode of action