scholarly journals Neuronal Modulators from the Coral-Associated Fungi Aspergillus candidus

Marine Drugs ◽  
2021 ◽  
Vol 19 (5) ◽  
pp. 281
Author(s):  
Gao-Yang Peng ◽  
Tibor Kurtán ◽  
Attila Mándi ◽  
Jing He ◽  
Zheng-Yu Cao ◽  
...  
Keyword(s):  
South China Sea ◽  
Neuronal Activity ◽  
Neuronal Network ◽  
South China ◽  
Spectroscopic Analysis ◽  
Activity Relationship ◽  
Diterpene Alkaloids ◽  
Structure Activity ◽  
Aspergillus Candidus ◽  
New Compounds

Three new p-terphenyl derivatives, named 4″-O-methyl-prenylterphenyllin B (1) and phenylcandilide A and B (17 and 18), and three new indole-diterpene alkaloids, asperindoles E–G (22-24), were isolated together with eighteen known analogues from the fungi Aspergillus candidus associated with the South China Sea gorgonian Junceela fragillis. The structures and absolute configurations of the new compounds were elucidated on the basis of spectroscopic analysis, and DFT/NMR and TDDFT/ECD calculations. In a primary cultured cortical neuronal network, the compounds 6, 9, 14, 17, 18 and 24 modulated spontaneous Ca2+ oscillations and 4-aminopyridine hyperexcited neuronal activity. A preliminary structure–activity relationship was discussed.

scholarly journals Quantitative Structure-Activity Relationship Studies for Potential Rho-Associated Protein Kinase Inhibitors

2016 ◽  
Vol 2016 ◽  
pp. 1-12 ◽  
Author(s):  
Giovanna Cardoso Gajo ◽  
Tamiris Maria de Assis ◽  
Letícia Cristina Assis ◽  
Teodorico Castro Ramalho ◽  
Elaine Fontes Ferreira da Cunha
Keyword(s):  
Protein Kinase ◽  
Kinase Inhibitors ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Protein Kinase Inhibitors ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Analysis ◽  
Structure Activity ◽  
New Compounds

A series of pyridylthiazole derivatives developed by Lawrence et al. as Rho-associated protein kinase inhibitors were subjected to four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis. The models were generated applying genetic algorithm (GA) optimization combined with partial least squares (PLS) regression. The best model presented validation values ofr2=0.773,qCV2=0.672,rpred2=0.503,Δrm2=0.197,rm test2⁡⁡=0.520,rY-rand2=0.19, andRp2=0.590. Furthermore, analyzing the descriptors it was possible to propose new compounds that predicted higher inhibitory concentration values than the most active compound of the series.

ChemInform Abstract: Two New Diterpene Alkaloids from the South China Sea Sponge Agelas aff. nemoechinata.

ChemInform ◽  
2016 ◽  
Vol 47 (49) ◽  
Author(s):  
Tao Li ◽  
Bin Wang ◽  
Nicole J. de Voogd ◽  
Xu-Li Tang ◽  
Qi Wang ◽  
...  
Keyword(s):  
South China Sea ◽  
South China ◽  
The South China Sea ◽  
The South ◽  
Diterpene Alkaloids ◽  
China Sea

Analogs of Arginine-Vasopressin Substituted in Position 2 with L-4-Cl-Phenylalanine or D-Phenylglycine

1993 ◽  
Vol 58 (3) ◽  
pp. 675-680 ◽  
Author(s):  
Malgorzata Czaja ◽  
Ewa Konieczna ◽  
Bernard Lammek ◽  
Jiřina Slaninová ◽  
Tomislav Barth
Keyword(s):  
Arginine Vasopressin ◽  
Structure Activity Relationship ◽  
Antagonistic Activity ◽  
Activity Relationship ◽  
Pressor Test ◽  
Structure Activity ◽  
Pressor Activity ◽  
New Compounds ◽  
Relationship Of

Eight new compounds were designed, synthesized and bioassayed as a part of our studies on the structure-activity relationship of arginine-vasopresine (AVP) analogs. Tyrosine in position 2 of AVP, dAVP, [Cpp1]AVP and [Cpp1,Val4]AVP was substituted by L-4-chlorophenylalanine (4-Cl-Phe) or D-phenylglycine [D-Gly(Phe)] and the effect of these changes on agonistic/antagonistic activity in uterotonic and pressor test was followed. All but one of these analogs were found inhibitory in uterotonic test, however in most cases their potency was fairly low. As to the pressor activity the agonistic potency of the 4-Cl-Phe substituted analogs was essentially the same as having 4-F-Phe in position 2. As far as the potency of antagonists is concerned, 4-Cl-Phe peptides showed significantly higher potency than the 4-F-Phe analogs. All compounds containing D-phenylglycine in position 2 were inactive in the pressor test.

scholarly journals Dibromotyrosine and Histamine Derivatives from the Tropical Marine Sponge Aplysina sp

2010 ◽  
Vol 5 (3) ◽  
pp. 1934578X1000500 ◽  
Author(s):  
Elena A. Santalova ◽  
Vladimir A. Denisenko ◽  
Valentin A. Stonik
Keyword(s):  
South China Sea ◽  
Chemical Defense ◽  
South China ◽  
Marine Sponge ◽  
The South China Sea ◽  
The South ◽  
China Sea ◽  
New Compounds ◽  
C Nmr

Two new compounds, 3-amino-7,8-dihydroimidazo-[1,5-c]-pyrimidin-5(6H)-one (1) and ethyl 3-(2-amino-1H-imidazol-4-yl)propylcarbamate (2), along with the previously known 7,8-dihydroimidazo-[1,5-c]-pyrimidin-5(6H)-one (3), aeroplysinin-1 (4), dibromoverongiaquinol (5), bisoxazolidinone derivative (6), aerophobins-1 (7) and −2 (8), purealidins J (9) and L, have been isolated from Aplysina sp. from the South China Sea. The structures were elucidated on the basis of 1H, 13C NMR, MS and IR analyses. The histamine-derived alkaloids 1-3 may be unknown bioconversion products of purealidin J (9), aerophobin-2 (8) and aerophobin-1 (7), respectively, when 7-9 are cleaved at C-8–C-9 in reactions of activated chemical defense in Aplysina sponge.

Influence of a number of diterpene alkaloids on the calcium homeostasis of rat cardiomyocytes. Structure-activity relationship

1998 ◽  
Vol 34 (4) ◽  
pp. 480-483 ◽  
Author(s):  
B. T. Sagdullaev ◽  
A. Yu. Abramov ◽  
A. I. Gagel'gans ◽  
F. N. Dzhakhangirov ◽  
P. B. Usmanov
Keyword(s):  
Calcium Homeostasis ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Diterpene Alkaloids ◽  
Rat Cardiomyocytes ◽  
Structure Activity

QSAR AND MOLECULAR DESIGN OF BENZO[B]ACRONYCINE DERIVATIVES AS ANTITUMOR AGENTS

2007 ◽  
Vol 06 (02) ◽  
pp. 223-231 ◽  
Author(s):  
WEN JUAN WU ◽  
JIN CAN CHEN ◽  
LI QIAN ◽  
KANG CHENG ZHENG
Keyword(s):  
Molecular Orbital ◽  
Antitumor Agents ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Log P ◽  
Quantitative Structure ◽  
Antitumor Activities ◽  
Structure Activity ◽  
New Compounds

Quantitative structure-activity relationship (QSAR) studies of a series of benzo[b]acronycine derivatives as a novel class of antitumor agents have been carried out using the density functional theory (DFT), molecular mechanics (MM+) and statistical methods. Some calculated parameters of geometric structures, electronic structures and molecular properties of the compounds were adopted as generalized descriptors (variables). Via a stepwise regression analysis, some main independent factors affecting the activities of the compounds were selected out, and then the quantitative structure-activity relationship (QSAR) equation was established. The results suggest that the energy difference (Δ εL-H) between the lowest unoccupied molecular orbital and the highest occupied molecular orbital, the net charges of the nitrogen atom N 11 and the first atom of the substituent R2, and the hydrophobic parameter (log P1) of the substituent R1 are the main independent factors contributing to the antitumor activities of the compounds. The fitting correlation coefficient (r2) and the cross-validation coefficient (q2) for the model established by this study are 0.865 and 0.721, respectively, showing this model with a good predictability. The QSAR equation can be used to estimate unknown antitumor activity of this kind of compound, and thus design new compounds with high antitumor activities. Here, based on this QASR study, 4 new compounds with predicted high antitumor activities have been theoretically designed and they are expecting experimental verification.

scholarly journals Chevalones H–M: Six New α-Pyrone Meroterpenoids from the Gorgonian Coral-Derived Fungus Aspergillus hiratsukae SCSIO 7S2001

Marine Drugs ◽  
2022 ◽  
Vol 20 (1) ◽  
pp. 71
Author(s):  
Xia-Yu Chen ◽  
Qi Zeng ◽  
Yu-Chan Chen ◽  
Wei-Mao Zhong ◽  
Yao Xiang ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
South China Sea ◽  
South China ◽  
A549 Cell ◽  
Spectroscopic Analysis ◽  
X Ray Diffraction ◽  
Gorgonian Coral ◽  
X Ray ◽  
Ic50 Values ◽  
Mcf 7

Six new α-pyrone meroterpenoid chevalones H–M (1–6), together with six known compounds (7–12), were isolated from the gorgonian coral-derived fungus Aspergillus hiratsukae SCSIO 7S2001 collected from Mischief Reef in the South China Sea. Their structures, including absolute configurations, were elucidated on the basis of spectroscopic analysis and X-ray diffraction data. Compounds 1–5 and 7 showed different degrees of antibacterial activity with MIC values of 6.25–100 μg/mL. Compound 8 exhibited potent cytotoxicity against SF-268, MCF-7, and A549 cell lines with IC50 values of 12.75, 9.29, and 20.11 μM, respectively.

scholarly journals Synthesis and fungicidal activities of perfluoropropan-2-yl-based novel quinoline derivatives

2019 ◽  
Vol 25 (1) ◽  
pp. 91-97 ◽  
Author(s):  
Zai Zhang ◽  
Minhua Liu ◽  
Weidong Liu ◽  
Jun Xiang ◽  
Jianming Li ◽  
...  
Keyword(s):  
Elemental Analysis ◽  
Spectroscopic Data ◽  
Erysiphe Graminis ◽  
Activity Relationship ◽  
Quinoline Derivatives ◽  
Lead Compound ◽  
Structure Activity ◽  
Excellent Activity ◽  
New Compounds ◽  
Better Than

AbstractA series of novel perfluoropropan-2-yl-based quinoline derivatives was designed and synthesized utilizing tebufloquin as the lead compound. The structures of all the newly synthesized compounds were confirmed by spectroscopic data 1HNMR, MS and elemental analysis. The results of bioassay indicated that these compounds exhibited potent fungicidal activities against Erysiphe graminis. Especially, compound 8c displayed excellent activity with EC50 value at 1.48 mg / L, which was better than that of the commercialized fungicide --- tebufloquin. The structure-activity relationship for these new compounds was also discussed.

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