枸杞多糖与土壤养分、气象条件的量化关系研究

根据2000～2001年我国北方枸杞主产区采样化验资料、田间试验资料以及土壤化验资料和逐日气象资料,分析了影响枸杞多糖形成的主要气象和土壤因子。结果表明:土壤因子比气象因子对枸杞多糖含量的影响大,其中,全磷是影响枸杞多糖含量的最主要的因子,其次为枸杞开花至果熟期的降水日数和平均日较差。

日光温室内小气候环境各因子间量化关系研究

掌握日光温室内小气候环境各因子之间的定量关系,对于有效调控温室内小气候的平衡,促进蔬菜健壮生长有着积极的意义。以历年日光温室内小气候监测数据为基础,研究不同季节温室内温度、湿度、接受到的太阳辐射等各因子之间的量化关系。结果表明,日光温室内日最高气温、日最小相对湿度、接受到的日最大太阳辐射三者之间均有较高的相关性,在冬季相关性最好,秋季次之,春季相关性较差。在秋季和春季,要使温室内日最高气温达到20℃,则温室内接受到的日最大太阳辐射需要在100W/m2以上,而在冬季则需要在250W/m2以上;接受到的日最大太阳辐射在250W/m2以下时,温室内日最高气温在10℃以下的几率为9%。在冬季,温室内日最高气温在20℃以下,同时日最小相对湿度在90%以上所占比例为20%,在秋季和春季,温室内接受到的日最大太阳辐射分别在420W/m2和500W/m2以上时,温室内日最小空气相对湿度就有可能下降到40%以下。

A 3D-QSAR Study on C-3 Substituted 4,6-Dichloroindole-2- Carboxylic Acids with Comparative Molecular Field Analysis

Aim and Method Comparative molecular field analysis (CoMFA), a threedimensional quantitative structure-activity relationship (3D-QSAR) method was applied to a novelseries of C-3 substituted 4, 6-dichloioindole-2-carboxylic acids to study the relationship betweentheir structure and the affinity for the glycine site of the NMDA receptor. Result Hie coefficientsof cross-validation q^2 and non cross-validation r^2 for the model established by the study are0.744 and 0.993, respectively, the value of variance ratio F is 261.343, and standard error estimate(SE) is 0.039. Conclusion These values indicate that the CoMFA model may have a good prediction forthe activity of C-3 substituted 4, 6-dichloroin-dole-2-carboxylic acids. As a consequence, thepredicted activity values of new designed compounds supports our conclusion from the model.

Simulation of ^(13)C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.

Synthesis,algal inhibition activities and QSAR studies of novel gramine compounds containing ester functional groups

2,5,6-Tribromo-l-methylgramine （TBG）, isolated from bryozoan Zoobotryon pellucidum was shown to be very efficient in preventing recruitment of larval settlement. In order to improve the compatibility of TBG and its analogues with other ingredients in antifouling paints, structural modification of TBG was focused mainly on halogen substitution and N-substitution. Two halogen-substitute gramines and their derivatives which contain ester functional groups at N-position of gramines were synthesized. Algal inhibition activities of the synthesized compounds against algae Nitzschia cIosterium were evaluated and the Median Effective Concentration （EC50） range was 1.06-6.74 lag ml^-1. Compounds that had a long chain ester group exhibited extremely high antifouling activity. Quantitive Structure Activity Relationship （QSAR） studies with multiple linear regression analysis were applied to fred correlation between different calculated molecular descriptors and biological activity of the synthesized compounds. The results show that the toxicity （log （I/EC50）） is correlated well with the partition coefficient log P. Thus, these products have potential function as antifouling agents.

Notes on Quantitative Structure-Properties Relationships （QSPR） Part Four： Quantum Multimolecular Polyhedra, Collective Vectors, Quantum Similarity, and Quantum QSPR Fundamental Equation

The nature and origin of a fundamental quantum QSPR （QQSPR） equation are discussed. In principle, as any molecular structure can be associated to quantum mechanical density functions （DF）, a molecular set can be reconstructed as a quantum multimolecular polyhedron （QMP）, whose vertices are formed by each molecular DF. According to QQSPR theory, complicated kinds of molecular properties, like biological activity or toxicity, of molecular sets can be calculated via the quantum expectation value of an approximate Hermitian operator, which can be evaluated with the geometrical information contained in the attached QMP via quantum similarity matrices. Practical ways of solving the QQSPR problem from the point of view of QMP geometrical structure are provided. Such a development results into a powerful algorithm, which can be implemented within molecular design as an alternative to the current classical QSPR procedures.

Docking and 3D-QSAR studies of N-benzyl isatin oximes as JNK3 inhibitors

The c-Jun N-terminal kinase （JNK） is involved in a variety of important cellular processes and aberrant JNK activity is associated with many human diseases.The ligand-based and receptor-based alignment rules were used to build 3D-QSAR models for a series of N-benzyl isatin oximes JNK inhibitors. The best models were obtained for the receptor-based alignment with CoMSIA combining steric （S）, electrostatic （E）, and hydrogen bond donor （D） and hydrogen bond acceptor （A） fields （q2 = 0.759, r2 = 0.966, r2 pred = 0.703）. Based on the contour maps of RB CoMSIA model, some key structural factors responsible for inhibitory activity were investigated. Large groups at N-substituent or R6 position are preferred to interact with hydrophobic residues Ile70, Asp150, Ala151, Asn152 and Ser193. Electron-donating or hydrogen bond donor groups on the isatin ring would form polar and hydrogen bond with the negative-charged residue Glu147. In addition, electron-withdrawing groups or hydrogen bond acceptor group near the N-substituent would enhance inhibitory activity. The results are in good accordance and complementary to each other. The developed models could provide guidance in the rational design of more potent and selective JNK inhibitors.

Synthesis, anti-fibrosis activity, and quantitative structure-activity relationship studies of 1,3-disubstituted-pyridin-4(1H)-one derivatives

A series of 1,3-disubstituted-pyridin-4（1H）-one derivatives were synthesized. The results of a viability assay on NIH_T3 cells indicated that compound 3m potently inhibited the cell viability with an IC50 value of 2.0 μM. The 3D-quantitative structure-activity relationship analyses of 30 final molecules applying topomer CoMFA and AutoGPA methods gave two reasonable models with a cross-validated correlation coefficient q^2 of 0.662 and 0.787, respectively. The achievement herein suggested the application of 3-hydroxypyridin-4（1H）-one as a novel scaffold for the discovery of anti-fibrosis agents. In addition, the QSAR and pharmacophore models established with the activity data may provide new insights into the structure optimization of pyridin-4（1H）-one derivative with potent anti-fibrotic effects.

Quantitative structure-activity relationship of compounds binding to estrogen receptor β based on heuristic method

Estrogen compounds may pose a serious threat to the health of humans and wildlife. The estrogen receptor （ER） exists as two subtypes, ERα and ERβ. Compounds might have different relative affinities and binding modes for ERα and ERβ. In this study, the heuristic method was performed on 31 compounds binding to ERβ to select 5 variances most related to the activity （LogRBA） from 1524 variances, which were then employed to develop the best model with the significant correlation and the best predictive power （γ^2 = 0.829, q^2LOO = 0.742, γ^2pred = 0.772, q^2ext = 0.724, RMSEE = 0.395） using multiple linear regression （MLR）. The model derived identified critical structural features related to the activity of binding to ERβ. The applicability domain （AD） of the model was assessed by Williams plot.