MOLECULES
·
2023
·Vol. 28
·期 4
·1911
·
IF 4.6
Xiaocui Wu,Guishan Lin,Wengui Duan,Baoyu Li,Yucheng Cui,Bo Cen,Fuhou Lei
Twenty-two novel longifolene-derived diphenyl ether-carboxylic acid compounds7a–7vwere synthesized from renewable biomass resources longifolene, and their structures were confirmed by FT-IR,1H NMR,13C NMR, and HRMS. The preliminary evaluation of in vitro antifungal activity displayed that compound7bpresented inhibition rates of 85.9%, 82.7%, 82.7%, and 81.4% againstAlternaria solani, Cercospora arachidicola,Rhizoctonia solani,andPhysalospora piricola, respectively, and compound7lpossessed inhibition rates of 80.7%, 80.4%, and 80.3% againstR. solani,C. arachidicola,P. piricola, respectively, exhibiting excellent and broad-spectrum antifungal activities. Besides, compounds7fand7ashowed significant antifungal activities with inhibition rates of 81.2% and 80.7% againstA.solani, respectively. Meanwhile, a reasonable and effective 3D-QSAR mode (r2= 0.996,q2= 0.572) has been established by the CoMFA method. Furthermore, the drug-loading complexes7b/MgAl-LDHwere prepared and characterized. Their pH-responsive controlled-release behavior was investigated as well. As a result, complex7b/MgAl-LDH-2exhibited excellent controlled-releasing performance in the water/ethanol (10:1, v:v) and under a pH of 5.7.Keywords:longifolene;hydrotalcite;antifungal activity;3D-QSAR;controlled-releasing
研究领域:
有机化学
·
药学
·
材料科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2024
·
IF 5.7
Yanqun Huang,Pingping Lu,Hongyun Lan,Daozhan Huang,Beiyang Liu,Qiaozhen Wei,Lanjie Huang,Yuehong Gan
Twelve novel longifolene-derived primary amine carboxylates were synthesized and evaluated for herbicidal activity. The structures of title compounds were confirmed by Fourier-transform infrared spectroscopy, 1H nuclear magnetic resonance (NMR), 13C NMR, and high-resolution mass spectrometry. The results showed that all the synthesized compounds exhibited higher herbicidal activity than the corresponding carboxylic acids involved in the reaction and the commercial herbicide glyphosate; some of them even possessed inhibition rates of 100% against Lolium multiflorum Lam. and Brassica campestris at low concentrations (0.039–0.313 mmol/L). Moreover, structural factors, including types of carboxylates and carbon chain length, had a great influence on the herbicidal performance. The herbicidal activity of dicarboxylates was similar to or much higher than that of corresponding monocarboxylates and glyphosate. Furthermore, compound 5l was found to be the most active candidate against the root and shoot growth of L. multiflorum Lam. and B. campestris with half maximal inhibitory concentrations (IC50) of around 0.010 and 0.023 mmol/L. The present work indicated that those prepared compounds have great potential to serve as high-performance botanical herbicides used at low doses.
研究领域:
植物学
·
农业科学
·
有机化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
INDUSTRIAL CROPS AND PRODUCTS
·
2017
·
IF 3.181
Jiao Yang,Dongyu Gu,Miao Wang,Dan Kou,Hong Guo,Jing Tian,Yi Yang
The essential oil of Pinus tabulaeformis Carr. needle has extensive bioactivities. However, due to the low-polarity and complex compositions, it is difficult to understand the specific active ingredients. The present investigation was to identify the chemical compositions responsible for the activity of PTNO. A simple and efficient method combined GC–MS with molecular docking was developed and established. As a result, thirty-two compounds were identified by GC–MS, and longifolene with a high affinity for α-amylase was screened by molecular docking. The activity of longifolene was proofed by the experiment in vitro. Its IC 50 against α-amylase was 79.85 ± 0.23 μg/mL, which indicated that it possessed the potential activity against α-amylase. All of results suggested that the present method screened the active composition from the needle oil of Pinus tabulaeformis effectively. The present strategy also can facilitate the discovery of the active compounds from herbal medicine.
研究领域:
药理学
·
生物化学
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
IF 3.119
Shufen Wang,Xiaopeng Chen,Jiezhen Liang,Xiaojie Wei,Hairong Mo,Kaixi Deng,Linlin Wang
Investigating phase equilibrium on the terpenoid of the pine oleoresin system is of great importance for the usage relevant to the oleoresin. Herein, the binary and ternary isothermal vapor–liquid equilibrium (VLE) of α-pinene, longifolene, and abietic acid (three main components of oleoresin) at 313.15, 323.15, and 333.15 K were measured by headspace gas chromatography (HS-GC). There was no azeotropic behavior observed of α-pinene and longifolene. Abietic acid’s influence on separating α-pinene and longifolene was discussed. The relative volatilities of α-pinene and longifolene decrease in the presence of abietic acid, indicating a negative impact of abietic acid on their separation. The experimental data were correlated well with the nonrandom two-liquid, universal quasichemical, and Wilson models. The binary interaction parameters for each equation were also obtained, and the largest mean relative deviation of vapor-phase mole fraction and the largest absolute average deviation of pressure are 0.1975% and 0.0856 kPa, respectively.
研究领域:
化工工程
·
分析化学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
PHYTOCHEMISTRY
·
2017
·
IF 3.205
Miao Wang,Dongyu Gu,Haoquan Li,Qi Wang,Jie Kang,Tingting Chu,Hong Guo,Yi Yang,Jing Tian
A facile method based on gas chromatography–mass spectrometry (GC–MS) and molecular docking was established to analyze, identify, and predict lipase inhibitors in volatile oil from Pinus massoniana L. needles (PMLN). The volatile oil, with an IC 50 value of 15.25 ± 0.06 μg/mL, exhibited potential inhibitory activity against lipase in vitro. In total, 33 compounds were identified from the volatile oil through GC–MS analysis. The major compounds in the volatile oil were β-pinene (39.24%), α-pinene (14.68%), germacrene D (9.08%), caryophyllene (6.94%), α-terpineol (5.39%), β-phellandrene (4.82%), and D-limonene (3.93%). The identified compounds were individually docked with lipase as the target through molecular docking. Among the compounds, longifolene characterized by preferable binding energy and the good inhibition constant exhibited potential lipase inhibitory activity. The IC 50 value of longifolene was 25.10 ± 0.49 μM, indicating that this compound is the active ingredient responsible for the lipase inhibitory activity of PMLN volatile oil.
研究领域:
药理学
·
分析化学
·
植物科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）