脱乙酰壳多糖抑制真菌生长的构效关系

本研究目标是研究脱乙酰壳多糖的化学结构(乙酰化程度DA和聚合程度DP)与它的抑制真菌生长能力之间的构效关系. 选用了12个分属于3个系列、化学结构相关而又不同的、结构清晰的脱乙酰壳多糖和3种不同的真菌(Fusarium solani, Fusarium graminearum和Ustilago maydis). 通过分别测定每个脱乙酰壳多糖对3种真菌的生长曲线和最低抑制浓度(MIC, minimum inhibitory concentration); 比较各个系列脱乙酰壳多糖的MIC和它的化学结构(DA和DP)之间的关系. 结果显示对同一种真菌, 不同脱乙酰壳多糖的抑制真菌生长曲线形态和MIC是各不相同的; 同样同一脱乙酰壳多糖, 对不同真菌也有其特殊的生长曲线和MIC; 通常随着脱乙酰壳多糖中DA的递增, MIC是增加的, 其抑制真菌的活性是降低的; 在DA相同的条件下, 随着DP的递增, MIC也是增加的, 其抑制真菌的活性是减低的. 所以可以说, 脱乙酰壳多糖抑制真菌生长的能力与其化学结构紧密相关, 在本实验的条件下, 脱乙酰壳多糖分子越小, 分子中的自由氨基越多, 抑制真菌的活性越大.     

鲤鱼组织ATPase活性抑制和构效分析

在离体实验条件下测定了20种硝基芳烃化合物对鲤鱼鳃和肾的ATPase活性的半抑制浓度c_I50值.以辛醇-水分配系数1gp、一阶价分子连接性指数¹x^v、指示变量I、分子分支指数¹K_a、取代基常数总和∑_σ-和分子最低空轨道能E_lumo为参数,依据20种硝基芳烃化合物对鲤鱼鳃和肾的ATPase活性的半抑制浓度-lgc_I50值,进行构效分析,建立了20种硝基芳烃化合物的QSAR方程.结果表明,∑_σ-、I、E_lumo3个参数与硝基芳烃对鲤鱼组织ATPase毒性密切相关,并预测和探讨了毒性作用机制.     

儿茶素抗氧化活性的构效关系

儿茶素(catechins)分为酯型儿茶素(EGCG和ECG)和游离型儿茶素(EC和EGC)。酯型儿茶素的抗氧化活性比游离型儿茶素的强[1]。儿茶素类化合物的基本结构均为α 连(或邻)苯酚基苯并吡喃。由于儿茶素分子具有α 连(或邻)苯酚基结构,使它们具有强抗氧化的特性[2]。深入研究儿茶素类抗氧化的构效关系,对天然抗氧化剂的筛选具有重要意义。1　方法　　选用EGCG、ECG、EGC、EC作为模型分子。这四种分子中A环的5 、7 位均带酚羟基,不同的是在C环的2 位带邻苯酚基或连苯三酚基,3 位上带羟基或没食子酸结构。分子的原子编号及结构式见图1,…     

DIR成色剂显影抑制基的构效关系研究

5(6)-酯基苯并三氮唑(见1.1中结构式)是感光材料DIR成色剂中的一类二当量基团,显影时它从成色剂上脱离下来,在胶片中起显影抑制作用,因而不污染显影液^[1].为寻找合适R结构,本文对七种该系列化合物的水解动力学常数及其显影抑制作用效果进行了测定,找出了结构与作用效果之间的内在联系,为设计新的功能性成色剂结构提供依据.     

髓细胞白血病因子-1抑制剂的三维定量构效关系研究

髓细胞白血病因子-1(Mcl-1)在多种细胞的生存与死亡中发挥着重要的作用,参与多种肿瘤的发生,已经成为新的研究热点。本文针对52个Mcl-1抑制剂2-吲哚酰基磺酰胺类化合物进行三维定量关系(3D-QSAR)研究,研究其结构与活性的关系。为此,基于分子的共同骨架叠合运用比较分子立场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)两种经典的方法进行了三维定量构效关系的研究,建立相应模型,进行分子结构和抗肿瘤活性的分析。CoMFA模型的交叉验证系数q~2为0.714,相关系数r~2为0.992,预测相关系数r~2pred为0.654,立体场和静电场对活性的贡献为62%和38%。CoMSIA模型的交叉验证系数q~2为0.785,相关系数r~2为0.984,预测相关系数r~2pred为0.763。立体场、静电场、疏水场对活性的贡献为25.1%、41.0%和33.9%。数据证明上述模型都显示出了较好的预测性,为设计新型高活性的小分子抑制剂提供了有效信息。     

苯乙酮肟醚类化合物的合成及基于定量构效关系研究的分子设计

由于肟醚结构的特殊性质, 因而很多农药和医药化合物中包含该结构. 介绍苯乙酮肟醚类化合物的合成、瓜类白粉病抑制活性的定量构效关系(QSAR)研究以及基于QSAR研究结果的新化合物设计、合成和生测, 尝试了农药先导合理设计流程在具有瓜类白粉病抑制活性的苯乙酮肟醚类化合物设计中的应用. 初步的结果显示, 介绍的工作模式既充分利用了原来的工作基础, 又降低了失败的风险、污染和成本.     

C(4)取代紫杉醇类似物的定量构效关系研究

用量子化学B3LYP／6-31G方法计算了23个C（4）取代紫杉醇类似物的结构,用遗传算法（GFA）对能量、电性、拓扑及热力学等类型的278个结构描述符进行筛选,并回归建立其抑制人体结肠癌细胞HCT-116活性的定量构效关系（QSAR）．QSAR方程含分子体积Vm、分子分支度指数CHI-O、分子中带正电荷原子的溶剂可积面积与其所带电荷之积的加和值Jurs-PPSA-3以及分子表面积S4个结构描述符．方程的拟合相关系数的平方R^0及交叉验证系数Q^2分别为0．956和0．913,所得QSAR具有可信的预报能力．由优化后的几何构型知,C（4）取代基、C（13）侧链和2-OBz三基团共同形成疏水腔,C（4）取代基的改变影响C（13）侧链的电子结构．C（13）连接的18号O原子的负电荷越大、3’位连接的NHBz基团的极性越小活性越高;C（4）取代基若为吸电子基对活性不利;适当增大分子体积、表面积和疏水性,保持一定的分支度对活性有利．     

壳多糖与丙烯酸丁酯的乳液接枝共聚研究

以十二烷基苯磺酸钠为乳化剂，过硫酸钾－亚硫酸氢钠为引发剂，研究了壳多糖与丙烯酸丁醋的乳液共聚合，结果表明当［Ｋ２Ｓ２Ｏ８］＝［ＮａＨＳＯ３］＝２．５７×１０－３ｍｏｌ·１－１，［ＢＡ］＝０．６８ｍｏｌ．１－１，［Ｃｈｉｔｏｓａｎ］＝１９．２ｇ·ｌ－１，在７０℃下反应５小时，共聚反应的接技率和接枝效率均较高．用红外光谱，差热分析，Ｘ射线衍射，扫描电镜对接技共聚物进行了表征，此外测试了共聚物胶乳成膜的机械性能，表明用丙烯酸丁酯对壳多糖进行接枝改性，可提高壳多糖的韧性，扩大其应用范围．     

微量热法测定细菌的最低生长温度

微量热法测定细菌的最低生长温度南照东，刘永军，孙海涛，张洪林（曲阜师范大学化学系曲阜２７３１６５）关键词微量热法，细菌的生长热谱，最低生长温度，生长速率常数我们应用微量热法测定了大肠杆菌（Ｅ．ｃｏｌｉ），白色葡萄球菌（Ｓ．ａｌｂｕｓ），金黄色葡萄球菌...     

脱乙酰壳多糖膜对碘的吸附

脱乙酰壳多糖膜对碘的吸附陈天＊汪士新（扬州大学农学院有机化学教研室扬州２２５００９）关键词脱乙酰壳多糖，膜，碘，吸附１９９６－１１－０６收稿，１９９７－０６－１１修回江苏省教育委员会自然科学基金资助项目脱乙酰壳多糖高分子链中含有大量的游离氨基，表现出...     

聚乙二醇化壳聚糖的制备及其应用研究进展

聚乙二醇(PEG)是一种具有无毒、亲油亲水、高生物相容和无免疫原性等特点的化合物。将聚乙二醇结构引入壳聚糖(CTS)糖链中得到的聚乙二醇化壳聚糖,不但保持了CTS的天然性和优良生物降解等特性,还具有更好的水溶性和对有机化合物的结合能力。通过对CTS进行聚乙二醇化改性,可进一拓展其应用领域。本文结合近20年国内外PEG改性CTS的研究特点,围绕PEG改性CTS的制备及其在药物负载与控制释放、组织工程、抗菌材料、生物活性物传递和环境保护等领域的应用进行了总结,并展望其未来的发展趋势。     

壳聚糖纳米银溶液的稳定性及在织物抗菌整理上的应用

采用化学还原法在不同浓度的壳聚糖醋酸溶液中以硼氢化钠还原硝酸银, 制备了系列壳聚糖纳米银溶液; 考察了不同质量分数的壳聚糖溶液对纳米银的浓度、 形貌和粒径大小的影响及纳米银的稳定性. 采用紫外-可见吸收光谱、 原子吸收光谱和透射电子显微镜对所得溶液进行表征, 结果表明, 当有壳聚糖存在时, 纳米银以小于50 nm球形粒子稳定分布于壳聚糖溶液中. 随着壳聚糖质量分数的增大, 形成纳米银浓度减小, 但稳定性提高, 壳聚糖质量分数控制在0.5%~0.7%范围内, 可得到浓度较高且稳定性良好的纳米银. 在壳聚糖和纳米银的共同作用下织物具有极好的抗菌性和抗菌长效性.     

Synthesis,spectroscopic studies,and antibacterial activities of 14-membered tetraazamacrocyclic complexes of divalent transition metal ions

A new series of macrocyclic complexes, [M(C₄₈H₃₂N₄)X₂], where M?=?Co(II),?Ni(II),?Cu(II), and Zn(II); X?=?Cl^?,?NO₃ ^?,?CH₃COO^?, have been synthesized by condensation of 1,8-diaminonaphthalene and benzil, in the presence of divalent metal salts in methanolic medium. The complexes have been characterized by elemental analyses, conductance measurements, magnetic measurements, and electronic, NMR, IR, and MS spectral studies. The low value of molar conductance indicates the presence of non-electrolytes. A distorted octahedral geometry is proposed for the complexes. The metal complexes were also tested for their in vitro antibacterial activities against some bacterial strains and compared with the standard antibiotic Ciprofloxacin. Some tested complexes show good antibacterial activities against some bacterial strains.     

Preparation,Antibacterial, and Antioxidant Activities of Silver/Chitosan Composites

Hybrid silver/chitosan composites were prepared and transmission electron microscopy (TEM) exhibited that silver nanoparticles were embedded in chitosan. The antibacterial activities of these composites were screened against Escherichia coli, Salmonella choleraesuis, Staphylococcus aureus, and Bacillus subtilis, which were much higher than that of chitosan. The TEM images of the treated bacteria showed that silver nanoparticles adhered to the bacterial cell surface and entered the interior of the cell, assuming that silver nanoparticles released from silver/chitosan composites could efficiently destroy the cell integrity of bacteria. Moreover, the composites exhibited higher antioxidant activity than chitosan based on the assessment of 2,2-diphenyl-1-picrylhydrazyl and hydroxyl radical scavenging and reducing power.     

Diethylmethyl chitosan as an antimicrobial agent: Synthesis, characterization and antibacterial effects

Chitosan with excellent biodegradable and biocompatible characteristics has received attention as an oral drug delivery vehicle. A quaternized chitosan (i.e., N-diethylmethyl chitosan, DEMC) was prepared based on a modified two-step process via a 2² factorial design to optimize the preparative conditions. DEMC was fully characterized using FTIR and ¹H-NMR spectroscopies. As calculated using NMR-based data, high degree of quaternization was achieved through the optimized two-step process. The highly quaternized biopolymeric derivative was subjected to microbial experiments. The antimicrobial activities of chitosan and DEMC against Escherchia coli were compared by calculation of minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). Our data indicates that although the antimicrobial activity of DEMC is higher than that of chitosan in acetic acid medium, the both compounds are pH dependent and an increase in concentration of acetic acid results in a significant decrease in both MIC and MBC.     

Antibacterial activity and cytocompatibility of chitosan-N-hydroxy-2,3-propyl-N methyl-N,N-diallylammonium methyl sulfate

A water-soluble quaternary ammonium salt of chitosan, chitosan-N-hydroxy-2,3-propyl-N-methyl-N,N-diallylammonium methyl sulfate (MDAACS), was synthesized by reacting chitosan with methyl diallyl ammonium salt (MDAA). The results of water contact angle and swelling ratio showed that the membrane of MDAACS was more hydrophilic than chitosan. The antibacterial activities of MDAACS against Staphylococcus aureus and Klebsiella pneumoniae were evaluated with the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). The results showed that the antibacterial activity of MDAACS was higher than that of chitosan. The cytocompatibility was evaluated in vitro with L929 fibroblast proliferation based on MTT colorimetric assay. The results showed that cell growth was much higher on MDAACS than on chitosan.     

Antibacterial activity of methylated chitosan and chitooligomer derivatives: Synthesis and structure activity relationships

The purpose of this study was to synthesize series of methylated chitosaccharide derivatives, possessing various degree of methylation, and to determine their structure activity relationship (SAR) with regard to their antibacterial effect against Staphylococcus aureus. Chitosan polymer and chitooligomers were used as starting materials and were methylated by reaction with methyl iodide. Depending on the reaction conditions the degree of N-quaternization ranged from 0% to 74%, with varying degree of N,N-dimethylation, N-monomethylation and O-methylation. More selective N-quaternization could be obtained with protection group strategy. At pH 5.5 the chitosaccharide polymers and their methylated derivatives were active against S. aureus with minimal inhibitory concentration (MIC) ranging from 16 to 512 μg/mL. At pH 7.2 the non-quaternized derivatives were inactive but their highly N-quaternized derivatives showed MIC as low as 8 μg/mL. The chitooligomers, as well as their derivatives, were inactive at both pH’s. The SAR studies revealed that N-quaternization was mainly responsible for the antibacterial effects at pH 7.2, whereas it did not contribute to the antibacterial activity under acidic conditions.     

Synthesis and antimicrobial screening of 1,3,4-oxadiazole and clubbed thiophene derivatives

In the present study, a novel series of 2-{5-[4-(1-aza-2-(2-thienyl)vinyl)phenyl](1,3,4-oxadiazol-2-ylthio)}-N-arylacetamides (IV)_1–12 were synthesized and tested for their antimicrobial activity. Newly synthesized compounds were screened for their antibacterial and antifungal activities on Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, Staphylococcus pyogenes, Candida albicans, Aspergillus niger and Aspergillus clavatus. The chemical structures of newly synthesized compounds were elicited by IR, ¹H NMR, ¹³C NMR and mass spectral data. The synthesized bio-active compounds exhibited excellent to moderate antimicrobial activity. Compounds (IV)₅, (IV)₆ and (IV)₇ possess excellent antibacterial activity whereas compounds (IV)₆, (IV)₉ and (IV)₁₁ possess excellent antifungal activity.