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1.
Zhen Pan Han-li Wang Hao-ran Qi Yan-shuang Gao Xiao-lei Wang Xin-xin Zhi Yan Zhang Xi Ren Jin-gang Liu 《Molecules (Basel, Switzerland)》2022,27(17)
Polymeric ultrafine fibrous membranes (UFMs) with high thermal stability and high whiteness are highly desired in modern optoelectronic applications. A series of fluoro-containing polyimide (FPI) UFMs with high whiteness, good thermal stability, and good hydrophobicity were prepared via a one-step electrospinning procedure from the organo-soluble FPI resins derived from a fluoro-containing dianhydride, 4,4′-(hexafluoroisopropylidene) diphthalic anhydride (6FDA), and various diamines containing either pendant trifluoromethyl (–CF3) groups or alicyclic units in the side chains. The obtained FPI UFMs, including FPI-1 from 6FDA and 3,5-diaminobenzotrifluoride (TFMDA), FPI-2 from 6FDA and 2′-trifluoromethyl-3,4′-oxydianiline (3FODA), FPI-3 from 6FDA and 1,4-bis[(4-amino-2-trifluoromethyl)phenoxy]benzene (6FAPB), FPI-4 from 4,4′-bis[(4-amino-2-trifluoromethyl)phenoxy]biphenyl (6FBAB), and FPI-5 from 6FDA and 4′-tert-butyl-cyclohexyl-3,5-diaminobenzoate (DABC) showed whiteness indices (WI) higher than 87.00 and optical reflectance values higher than 80% at the wavelength of 457 nm (R457), respectively. The FPI-5 UFM, especially, showed the highest WI of 92.88. Meanwhile, the prepared PI UFMs exhibited good hydrophobic features with water contact angles (WCA) higher than 105°. At last, the PI UFMs exhibited good thermal stability with glass transition temperatures (Tg) higher than 255 °C, and the 5% weight-loss temperatures (T5%) higher than 510 °C in nitrogen. 相似文献
2.
设计了一类由聚4-乙烯基吡啶(P4VP)、含弯曲树枝化分子12CBP以及线性分子PDP组成的三元共混体系,其中12CBP和PDP端基均为酚羟基,可与P4VP侧基的吡啶环上的N原子进行氢键复合.傅立叶变换红外光谱、示差扫描量热法、偏光显微镜、小角X射线散射和原子力显微镜等多种研究表明该共混体系为均相体系,三组分自组装形成以P4VP为主链,12CBP和PDP为超分子侧链的"无规共聚物"P4VP(12CBP)x(PDP)y(x+y=1).该超分子侧链共聚物的聚集态结构与小分子12CBP和PDP相对含量有关.当12CBP含量x≥0.5时,体系组装形成六方柱状相结构,柱子的直径随着体系中12CBP含量减少而逐渐减小.当12CBP含量0.5时,即使少量12CBP的引入也会引起体系层状相结构的破坏,体系表现为无定形状态. 相似文献
3.
Cellulose β-ketoesters having long alkyl or alkenyl chains were prepared by homogeneous reactions with alkyl or alkenyl ketene dimmers (OKD or AKD), and were characterized by X-ray diffractometory, differential scanning calorimetry, optical microscopy with cross polarizers and others. The Cellulose/OKD and AKD β-ketoesters with degrees of substitution (DS) of more than 1.5 were gummy solid at room temperature and had birefringence due to liquid crystalline structures in wide temperature range. The liquid crystalline/isotropic phase transition points were 150–175 °C, depending on the DS and substituents introduced into cellulose hydroxyls. X-ray diffraction patterns indicated that cellulose backbones had disordered structures at room temperature, while alkyl chains in the substituents formed ordered or crystalline domains in the cellulose β-ketoesters. Films of the cellulose/AKD β-ketoesters prepared by casting their chloroform solutions on glass plates had highly hydrophobic nature, and contact angles of water droplet on the films were more than 90°. The water-contact angles on the films decreased to some extent just after heating of the films at 105 °C, whereas they were gradually recovered to the initial values by conditioning at ambient temperature. 相似文献
4.
合成了3种含有不同长度烷基链的苯并菲盘状液晶化合物; 通过1H NMR 和 MALDI-TOF MS对其结构进行了表征; 利用差示扫描量热法(DSC)、热台偏光显微镜(POM)和小角X射线散射实验(SAXS)对3种液晶化合物的自组装行为进行了研究. 结果表明, 烷基链的长度对苯并菲盘状液晶化合物自组装结构的影响显著. 柔性链为辛基的苯并菲盘状液晶化合物自组装成六方柱状液晶相; 柔性链为十二烷基的化合物自组装成倾斜柱状液晶相; 而柔性链为十六烷基的化合物则未形成液晶相. 相似文献
5.
Huanqing Chen Jiazeng Fan Xiaoshi Hu Junwei Ma Shilu Wang Jian Li Yihua Yu Xueshun Jia Chunju Li 《Chemical science》2015,6(1):197-202
To design and exploit novel macrocyclic synthetic receptors is a permanent and challenging topic in supramolecular chemistry. Here we describe the one-pot synthesis, unique geometries and intriguing host–guest properties of a new class of supramolecular macrocycles – biphen[n]arenes (n = 3, 4), which are made up of 4,4′-biphenol or 4,4′-biphenol ether units linked by methylene bridges at the 3- and 3′- positions. The biphenarene macrocycles are conveniently accessible/modifiable and extremely guest-friendly. Particularly, biphen[4]arene is capable of forming inclusion complexes with not only organic cationic guests but also neutral π-electron deficient molecules. Compared with calixarenes, resorcinarenes, cyclotriveratrylenes and pillararenes with substituted mono-benzene units, the biphen[n]arenes reported here possess significantly different characteristics in both their topologic structures and their recognition properties, and thus can find broad applications in supramolecular chemistry and other areas. 相似文献
6.
Paola Peluso Alessandro Dessì Roberto Dallocchio Barbara Sechi Carlo Gatti Bezhan Chankvetadze Victor Mamane Robin Weiss Patrick Pale Emmanuel Aubert Sergio Cossu 《Molecules (Basel, Switzerland)》2021,26(1)
The chalcogen bond (ChB) is a noncovalent interaction based on electrophilic features of regions of electron charge density depletion (σ-holes) located on bound atoms of group VI. The σ-holes of sulfur and heavy chalcogen atoms (Se, Te) (donors) can interact through their positive electrostatic potential (V) with nucleophilic partners such as lone pairs, π-clouds, and anions (acceptors). In the last few years, promising applications of ChBs in catalysis, crystal engineering, molecular biology, and supramolecular chemistry have been reported. Recently, we explored the high-performance liquid chromatography (HPLC) enantioseparation of fluorinated 3-arylthio-4,4′-bipyridines containing sulfur atoms as ChB donors. Following this study, herein we describe the comparative enantioseparation of three 5,5′-dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on polysaccharide-based chiral stationary phases (CSPs) aiming to understand function and potentialities of selenium σ-holes in the enantiodiscrimination process. The impact of the chalcogen substituent on enantioseparation was explored by using sulfur and non-chalcogen derivatives as reference substances for comparison. Our investigation also focused on the function of the perfluorinated aromatic ring as a π-hole donor recognition site. Thermodynamic quantities associated with the enantioseparation were derived from van’t Hoff plots and local electron charge density of specific molecular regions of the interacting partners were inspected in terms of calculated V. On this basis, by correlating theoretical data and experimental results, the participation of ChBs and π-hole bonds in the enantiodiscrimination process was reasonably confirmed. 相似文献
7.
Freideriki Michailidou Tomas Lebl Alexandra M. Z. Slawin Sunil Vishnuprasadji Sharma Murray J. B. Brown Rebecca Jane Miriam Goss 《Molecules (Basel, Switzerland)》2020,25(23)
Fluorinated nucleoside analogues have attracted much attention as anticancer and antiviral agents and as probes for enzymatic function. However, the lack of direct synthetic methods, especially for 2′,3′-dideoxy-2′,3′-difluoro nucleosides, hamper their practical utility. In order to design more efficient synthetic methods, a better understanding of the conformation and mechanism of formation of these molecules is important. Herein, we report the synthesis and conformational analysis of a 2′,3′-dideoxy-2′,3′-difluoro and a 2′-deoxy-2′-fluoro uridine derivative and provide an insight into the reaction mechanism. We suggest that the transformation most likely diverges from the SN1 or SN2 pathway, but instead operates via a neighbouring-group participation mechanism. 相似文献
8.
Seok-In Jang Han Young Eom Jeong Ho Hwang Lila Kim Jong-Hwa Lee 《Molecules (Basel, Switzerland)》2021,26(4)
Sialyllactose (SL), an acidic oligosaccharide, has immune-protective effects against pathogens and helps with the development of the immune system and intestinal microorganisms. To elucidate the pharmacokinetic characterization after oral administration to rats, the simultaneous quantification method for 3′-SL and 6′-SL in rat plasma was validated, using liquid chromatography-tandem mass spectrometry (LC-MS/MS) in an electrospray ionization (ESI) mode. Several types of columns [C18, amide, and hydrophilic interaction liquid chromatography (HILIC) phase] were used to separate the peaks of 3′-SL and 6′-SL, which improved chromatographic selectivity. Ultimately, the HILIC phase column had a good peak shape and quick resolution, with a mobile phase comprising ammonium acetate buffer and acetonitrile obtained by gradient elution. In addition, the simultaneous quantification of 3′-SL and 6′-SL in rat plasma samples were adequately applied to pharmacokinetic study. 相似文献
9.
Arthit Makarasen Suwicha Patnin Pongsit Vijitphan Nanthawan Reukngam Panita Khlaychan Mayuso Kuno Pakamas Intachote Busakorn Saimanee Suchada Sengsai Supanna Techasakul 《Molecules (Basel, Switzerland)》2022,27(2)
New target molecules, namely, 2-phenylamino-4-phenoxyquinoline derivatives, were designed using a molecular hybridization approach, which was accomplished by fusing the pharmacophore structures of three currently available drugs: nevirapine, efavirenz, and rilpivirine. The discovery of disubstituted quinoline indicated that the pyridinylamino substituent at the 2-position of quinoline plays an important role in its inhibitory activity against HIV-1 RT. The highly potent HIV-1 RT inhibitors, namely, 4-(2′,6′-dimethyl-4′-formylphenoxy)-2-(5″-cyanopyridin-2″ylamino)quinoline (6b) and 4-(2′,6′-dimethyl-4′-cyanophenoxy)-2-(5″-cyanopyridin-2″ylamino)quinoline (6d) exhibited half-maximal inhibitory concentrations (IC50) of 1.93 and 1.22 µM, respectively, which are similar to that of nevirapine (IC50 = 1.05 µM). The molecular docking results for these two compounds showed that both compounds interacted with Lys101, His235, and Pro236 residues through hydrogen bonding and interacted with Tyr188, Trp229, and Tyr318 residues through π–π stacking in HIV-1 RT. Interestingly, 6b was highly cytotoxic against MOLT-3 (acute lymphoblastic leukemia), HeLA (cervical carcinoma), and HL-60 (promyeloblast) cells with IC50 values of 12.7 ± 1.1, 25.7 ± 0.8, and 20.5 ± 2.1 µM, respectively. However, 6b and 6d had very low and no cytotoxicity, respectively, to-ward normal embryonic lung (MRC-5) cells. Therefore, the synthesis and biological evaluation of 2-phenylamino-4-phenoxyquinoline derivatives can serve as an excellent basis for the development of highly effective anti-HIV-1 and anticancer agents in the near future. 相似文献
10.
Polytriacetylenes bearing directly attached functional groups with tunable physical and electronic properties
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We report the synthesis and characterization of a unique class of conjugated polymers, polytriacetyelenes (PTAs), from a set of trans‐enediyne (EDY) monomers bearing alkyl and aromatic substituents. Two different methods, i.e., Glaser‐Hay coupling and Pd‐catalyzed oxidative coupling, were employed depending on the nature of the side‐chains. Our methodology is highly versatile in that it allows direct attachment of aromatic substituents to the PTA main‐chains, allowing enhanced tunability in polymer electronic properties, which has not been achievable through previously reported methods. The newly synthesized PTAs displayed strong ability of quenching the fluorescence of poly(3‐hexylthiophene) (P3HT), a prototypical conjugated polymer in organic solar cells, indicating possible applications of these PTAs in optoelectronic devices. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 1391‐1395 相似文献
11.
Breast milk contains human milk oligosaccharides (HMOs), including sialyllactose (SL). SL is composed of sialic acid and lactose, and is divided into 3′-SL and 6′-SL according to the binding position. SL has immunoprotective effects against bacteria and viruses, and acts as a probiotic in the gastrointestinal tract. In this study, we developed a bioanalytical method for simultaneous analysis of 3′-SL and 6′-SL in liver and kidney tissues of Yucatan minipigs using liquid chromatography–tandem mass spectrometry (LC-MS/MS) under conditions optimized in our previous study. LC-MS/MS was performed using a hydrophilic interaction liquid chromatography (HILIC) column (50 mm × 2.1 mm, 3 μm) with a mobile phase consisting of 10 mM ammonium acetate in water (pH 4.5) and acetonitrile with gradient elution at a flow rate of 0.3 mL/min. A surrogate matrix method using water was applied for analysis of endogenous SL. The developed method was validated with regard to selectivity, linearity, precision, accuracy, the matrix effect, recovery, parallelism, dilution integrity, carryover, and stability according to the US Food and Drug Administration guidelines. We performed a tissue distribution study of minipigs, and analyzed liver and kidney tissues using the developed method to determine the tissue distribution of 3′-SL and 6′-SL. The tissue concentrations of 3′-SL and 6′-SL were readily measurable, suggesting that the method would be useful for evaluating the tissue distributions of these compounds in minipigs. 相似文献
12.
Bandar Ali Al-Asbahi Mohamad S. AlSalhi Mohammad Hafizuddin Hj. Jumali Amanullah Fatehmulla Saif M. H. Qaid Wafa Musa Mujamammi Hamid M. Ghaithan 《Molecules (Basel, Switzerland)》2022,27(20)
The improvement of optical and optoelectronic properties of the individual poly [2-methoxy-5- (2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV), poly[2-methoxy-5-(3,7-dimethyl-octyloxy)-1,4-phenylenevinylene]–End capped with Dimethyl phenyl (OC1C10–PPV–DMP), and poly (9,9′-di- n -octylfluorenyl-2,7-diyl) (F8) was revealed by blending them in ternary hybrid with optimal ratio (F8/2 wt.% MEH-PPV/2 wt.% OC1C10–PPV–DMP). All individual and optimal ternary solutions were prepared via the solution-blending method followed by depositing them onto glass and ITO substrates using spin-coating technique. The semi-crystalline phase of the ternary hybrid and the strong mixing between the conjugated polymers were evidenced by observing the X-ray diffraction patterns that related to F8 into the hybrid diffractogram. The optical and optoelectronic properties of all prepared thin films were investigated in terms of absorption and emission spectra, Commission International d′Eclairage (CIE) coordinates, and current–voltage (I-V) characterizations. Emission peaks at the entire range of visible spectrum can be revealed from the ternary hybrid of the three individual conjugated polymers, producing white emission as evidenced from the emission spectrum and CIE coordinates of the hybrid. Among all fabricated organic light-emitting diodes (OLEDs) devices, the ternary hybrid-based-OLED revealed the best performance in terms of current and turn-on voltage. 相似文献
13.
Expanded Ligands Based upon Iron(II) Coordination Compounds of Asymmetrical Bis(terpyridine) Domains
Dalila Rocco Alessandro Prescimone Catherine E. Housecroft Edwin C. Constable 《Molecules (Basel, Switzerland)》2023,28(1)
The synthesis and characterization of two tritopic ligands containing a 2,2′:6′,2″-terpyridine (tpy) metal binding domain and either a 3,2′:6′,3″- or a 4,2′:6′,4″-tpy domain are detailed. The synthetic routes to these ligands involved the [Pd(dppf)Cl2]-catalyzed coupling of a boronic ester-functionalized 2,2′:6′,2″-tpy with bromo-derivatives of 3,2′:6′,3″-tpy or 4,2′:6′,4″-tpy. The 2,2′:6′,2″-tpy domains of the tritopic ligands preferentially bind Fe2+ in reactions with iron(II) salts leading to the formation of two homoleptic iron(II) complexes containing two peripheral 3,2′:6′,3″-tpy or 4,2′:6′,4″-tpy metal-binding sites, respectively. These iron(II) complexes are potentially tetratopic ligands and represent expanded versions of tetra(pyridin-4-yl)pyrazine. 相似文献
14.
15.
We have measured the Raman spectra of liquid methanol at temperatures between 50° and –77°C. The weak O–H stretching bands appear, under amplification, more and more asymmetric as the temperature is lowered. They can be decomposed into three Gaussian components centered at about 3220, 3310, and 3400 cm–1. The former, predominant at low temperature, corresponds to single, linear hydrogen bonds (LHB) between two molecules. The other two are assigned to branched hydrogen bonds, respectively bifurcated (BHB), between three molecules, and trifurcated (THB), between four molecules. We conclude that the molecular structure of liquid alcohols is not chain-like, as presumed so far, but a three-dimensional network featuring a mixture of single (LBH), and multiple hydrogen bonds (BHB, and THB). They are mainly electrostatic in nature, their relative proportions and geometry governed by the packing conditions for minimum energy. They form distinct trimers and tetramers in dilute solutions of alcohols in inert solvents and frozen matrices, and the latter even in the vapor.Deceased December 25, 1987. 相似文献
16.
Shuqin Liu Xican Li Ban Chen Xiaojian Ouyang Yulu Xie Dongfeng Chen 《Molecules (Basel, Switzerland)》2022,27(15)
Phytophenol dimerization, which is a radical-mediated coupling reaction, plays a critical role in many fields, including lignin biosynthesis. To understand the reaction, 2,2-diphenyl-1-picrylhydrazyl radical was used to initiate a series of phytophenol dimerization reactions in methanol. The products were identified using ultra-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry (UHPLC-ESI-Q-TOF-MS/MS) analysis in situ. The identified products mainly included biphenols, magnolol, honokiol, gingerol 6,6′-dimers, 3,6-dimethoxylcatechol β,β′ dimer, euphorbetin, bis-eugenol, dehydrodiisoeugenol, trans-ε-viniferin, (+) pinoresinol, and (−) pinoresinol. Structure–function relationship analysis allowed four basic rules to be defined: meta-excluded, C–C bonding domination, ortho-diOH co-activation, and exocyclic C=C involvement. The exocyclic C=C involvement, however, required conjugation with the phenolic core and the para-site of the -OH group, to yield a furan-fused dimer with two chiral centers. Computational chemistry indicated that the entire process was completed via a radical coupling reaction and an intramolecular conjugate addition reaction. Similar results were also found for the horseradish peroxidase (HRP)-catalyzed coniferyl alcohol dimerization, which produced (+) and (−) pinoresinols (but no (−) epipinoresinol), suggesting that the HRP-catalyzed process was essentially an exocyclic C=C-involved phytophenol dimerization reaction. The reaction was highly diastereoselective. This was attributed to the intramolecular reaction, which prohibited Re-attack. The four basic rules and diastereoselectivity can explain and even predict the main products in various chemical and biological events, especially oxidase-catalyzed lignin cyclization. 相似文献
17.
Dehe Wang Qichao Lu Zhanjun Li Chen Fang Ran Liu Bingchuan Yang Guodong Shen 《Molecules (Basel, Switzerland)》2022,27(21)
The efficient “One-pot” CuCl2-catalyzed C–S bond coupling reactions were developed for the synthesis of dibenzo[b,f][1,4]thiazepines and 11-methy-ldibenzo[b,f][1,4]thiazepines via 2-iodobenzaldehydes/2-iodoacetophenones with 2-aminobenzenethiols/2,2′-disulfanediyldianilines by using bifunctional-reagent N, N′-dimethylethane-1,2-diamine (DMEDA), which worked as ligand and reductant. The reactions were compatible with a range of substrates to give the corresponding products in moderate to excellent yields. 相似文献
18.
Alessandra Scano Elisabetta Mereu Valentina Cabras Giada Mannias Alessandra Garau Martina Pilloni Germano Orr Alessandra Scano Guido Ennas 《Molecules (Basel, Switzerland)》2022,27(19)
We report on the green preparation of one-dimensional metal coordination polymers by sonochemical approach. The spacer ligand 4,4′-bipyridine was ultrasonicated with chloride or acetate zinc salts to obtain [Zn(4,4′-bipy)Cl2]∞ and [Zn(4,4′-bipy)2(OAc)2]∞, respectively. Benign solvents such as ethanol and water were selected as reaction media, and the synthesis took place in a few minutes—a very short time compared to conventional methods where some days’ synthesis is required. X-ray powder diffraction, Fourier transform infrared spectroscopy, thermal analysis (thermogravimetric and differential scanning calorimetry), and CHN techniques investigated the influence of using different reaction solvents on the chemical, structural, and thermal properties of the final products. The 1D [Zn(4,4′-bipy)Cl2]∞ and [Zn(4,4′-bipy)2(OAc)2]∞ polymers, in agreement with the structures reported in the literature, were obtained in the form of nanocrystals with an average crystal size around 100 nm. As a proof of concept, a set of Gram-positive (Staphylococcus aureus) and Gram-negative bacteria (Klebsiella pneumoniae), and three yeast strains (Candida albicans, Candida krusei, Candida glabrata) were tested to evaluate the antimicrobial activity of the coordination polymers, following the Kirby–Bauer procedure and microplate dilution method. Thus, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and minimal biofilm inhibitory concentration (MBIC) were evaluated. Except for Candida krusei, the compounds showed an appreciable antimicrobial and antibiofilm activity against these strains grown in the liquid medium. 相似文献
19.
Fatimata Nea Michel Boni Bitchi Manon Genva Allison Ledoux Alembert Tiabou Tchinda Christian Damblon Michel Frederich Zanahi Flix Tonzibo Marie-Laure Fauconnier 《Molecules (Basel, Switzerland)》2021,26(4)
Lantana rhodesiensis Moldenke is a plant widely used to treat diseases, such as rheumatism, diabetes, and malaria in traditional medicine. To better understand the traditional uses of this plant, a phytochemical study was undertaken, revealing a higher proportion of polyphenols, including flavonoids in L. rhodesiensis leaf extract and moderate proportion in stem and root extracts. The antioxidant activity of the extracts was also determined using three different assays: the radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity, the FRAP method (Ferric-reducing antioxidant power) and the β-carotene bleaching test. The anti-malarial activity of each extract was also evaluated using asexual erythrocyte stages of Plasmodium falciparum, chloroquine-sensitive strain 3D7. The results showed that the leaf extract exhibited higher antioxidant and anti-malarial activities in comparison with the stem and root extracts, probably due to the presence of higher quantities of polyphenols including flavonoids in the leaves. A positive linear correlation was established between the phenolic compound content (total polyphenols including flavonoids and tannins; and total flavonoids) and the antioxidant activity of all extracts. Furthermore, four flavones were isolated from leaf dichloromethane and ethyl acetate fractions: a new flavone named rhodescine (5,6,3′,5′-tetrahydroxy-7,4′-dimethoxyflavone) (1), 5-hydroxy-6,7,3′,4′,5′-pentamethoxyflavone (2), 5-hydroxy-6,7,3′,4′-tetramethoxyflavone (3), and 5,6,3′-trihydroxy-7,4′-dimethoxyflavone (4). Their structures were elucidated by 1H, 13CNMR, COSY, HSQC, HMBC, and MS-EI spectral methods. Aside from compound 2, all other molecules were described for the first time in this plant species. 相似文献
20.
Iksen Iksen Suwimon Sinsook Onsurang Wattanathamsan Koonchira Buaban Supakarn Chamni Varisa Pongrakhananon 《Molecules (Basel, Switzerland)》2022,27(24)
A dysregulation of the cell-death mechanism contributes to poor prognosis in lung cancer. New potent chemotherapeutic agents targeting apoptosis-deregulating molecules have been discovered. In this study, 22-(4-pyridinecarbonyl) jorunnamycin A (22-(4′py)-JA), a synthetic derivative of bistetrahydroisoquinolinequinone from the Thai blue sponge, was semisynthesized by the Steglich esterification method, and its pharmacological mechanism in non-small-cell lung cancer (NSCLC) was elucidated by a network pharmacology approach. All predicted targets of 22-(4′py)-JA and genes related to NSCLC were retrieved from drug-target and gene databases. A total of 78 core targets were identified, and their associations were analyzed by STRING and Cytoscape. Gene ontology and KEGG pathway enrichment analyses revealed that molecules in mitogen-activated protein kinase (MAPK) signaling were potential targets of 22-(4′py)-JA in the induction of NSCLC apoptosis. In silico molecular docking analysis displayed a possible interaction of ERK1/2 and MEK1 with 22-(4′py)-JA. In vitro anticancer activity showed that 22-(4′py)-JA has strong cytotoxic and apoptosis-inducing effects in H460, H292 and A549 NSCLC cells. Furthermore, immunoblotting confirmed that 22-(4′py)-JA induced apoptotic cell death in an ERK/MEK/Bcl-2-dependent manner. The present study demonstrated that 22-(4′py)-JA exhibited a potent anticancer effect that could be further developed for clinical application and showed that network pharmacology approaches are a powerful tool to illustrate the molecular pathways of new drugs or compounds. 相似文献