Muscle oxygenation measurement in humans by noninvasive optical spectroscopy and Locally Weighted Regression

We have developed a method to make real-time, continuous, noninvasive measurements of muscle oxygenation (Mox) from the surface of the skin. A key development was measurement in both the visible and near infrared (NIR) regions. Measurement of both oxygenated and deoxygenated myoglobin and hemoglobin resulted in a more accurate measurement of Mox than could be achieved with measurement of only the deoxygenated components, as in traditional near-infrared spectroscopy (NIRS). Using the second derivative with respect to wavelength reduced the effects of scattering on the spectra and also made oxygenated and deoxygenated forms more distinguishable from each other. Selecting spectral bands where oxygenated and deoxygenated forms absorb filtered out noise and spectral features unrelated to Mox. NIR and visible bands were scaled relative to each other in order to correct for errors introduced by normalization. Multivariate Curve Resolution (MCR) was used to estimate Mox from spectra within each data set collected from healthy subjects. A Locally Weighted Regression (LWR) model was built from calibration set spectra and associated Mox values from 20 subjects using 2562 spectra. LWR and Partial Least Squares (PLS) allow accurate measurement of Mox despite variations in skin pigment or fat layer thickness in different subjects. The method estimated Mox in five healthy subjects with an RMSE of 5.4%.     

Acetylcholinesterase inhibitors: Modeling potential candidates

Alzheimer's disease is the leading cause of dementia for elderly people. The main active therapeutic is supported on the increased levels of acetylcholine in the synaptic cleft, based on reversible inhibition of the acetylcholinesterase (AChE) enzyme. This article aims to propose possible inhibitor candidates for AChE, designed from nonisoprenoid lipids of cashew (Anacardium occidentale), and based on several electronic properties. These electronic properties were obtained through B3LYP/6‐311+G(2d,p) calculation level. Principal component analysis reveals that from the set of studied molecular structures a small group is correlated with donepezil, a drug with known biological activity. © 2012 Wiley Periodicals, Inc.     

Risk evaluation of diabetes mellitus by relation of chaotic globals to HRV

This study's aim is to analyze heart rate dynamics in subjects with diabetes by measures of heart rate variability (HRV). The correlation of chaotic global parameters in the two cohorts is able to assess the probability of cardiac failure and other dynamical diseases. Adults (46) were divided into two equal groups. The autonomic evaluation consisted of measuring HRV for 30 min in supine position in absence of any physical, sensory, or pharmacological stimuli. Chaotic global parameters are able to statistically determine which series of electrocardiograph interpeak intervals in short time‐series are diabetic and which are not. The chaotic forward parameter that applies all three parameters is suggested to be the most appropriate and robust algorithm. This was decided after tests for normality; followed by one‐way analysis of variance (ANOVA1); (P < 0.09) and Kruskal–Wallis technique (P < 0.03). Principal component analysis implied two components represent 99.8% of total variance. Therefore, diabetes is a disease which reduces the chaotic response and, as such may be termed a dynamical condition such as are cardiac arrest, asthma, and epilepsy. © 2014 Wiley Periodicals, Inc. Complexity 20: 84–92, 2015     

Quality by Design Approach for Development of W/O Type Microemulsion-Based Transdermal Systems for Atenolol

The objective of the present investigation was to develop microemulsion-based transdermal systems of highly water soluble drug, Atenolol, by quality by design technique. Atenolol-loaded W/O microemulsions were optimized using D-optimal design with concentrations of oil, surfactants mixture, and water as independent variables, which was converted into microemulsion-based gel (MBG). The results of in vitro permeation of the optimized batch of Atenolol-loaded MBG revealed significant increase in permeability parameters as compared to its convention gel. All results suggested suitability of W/O type MEs as carriers for transdermal delivery of highly water soluble drug, Atenolol.     

MALDI质谱技术在酶活性分析中的应用

酶作为生物催化剂参与很多重要的生理过程,同时也是一类重要的生物分子。酶的活性分析对于疾病诊断和治疗具有重要意义。基质辅助激光解吸电离飞行时间质谱(MALDI-TOF MS)具有操作简单、分析速度快、灵敏度高和易于实现高通量分析的特点,已被广泛用于各种组学研究和生物分子的检测,在酶的检测和活性分析中亦发挥了重要作用。该文综述了国内外利用MALDI-TOF MS分析酶活性和进行药物筛选的策略,总结了各种方法的优缺点,提出了MALDI质谱技术在酶活性分析领域存在的问题和挑战,并对其发展前景进行了展望。     

Parallel Homochiral and Anti‐Parallel Heterochiral Hydrogen‐Bonding Interfaces in Multi‐Helical Abiotic Foldamers

A hydrogen‐bonding interface between helical aromatic oligoamide foldamers has been designed to promote the folding of a helix‐turn‐helix motif with a head‐to‐tail arrangement of two helices of opposite handedness. This design complements an earlier helix‐turn‐helix motif with a head‐to‐head arrangement of two helices of identical handedness interface. The two motifs were shown to have comparable stability and were combined in a unimolecular tetra‐helix fold constituting the largest abiotic tertiary structure to date.     

中药微量元素的主成分分析

基于主成分分析的方法,研究了中药的相似性。主成分综合得分越近,中药就越相似。     

基于彩色扫描仪的图像光谱重构

针对彩色扫描仪的特点,采用主元分析法(PCA)和反向传播(BP)人工神经网络(ANN)相结合的方法对图像光谱重构进行研究。选择IT8.7/2标准色卡作为训练样本,将该色卡中的另一组色靶作为检验样本以讨论不同网络结构以及不同主元数和训练样本数对光谱重构的影响,再以自然色系统(NCS)色卡为检验样本来分析不同种类的训练和检验样本与光谱重构性能的关系。实验结果表明,采用3-14-6网络结构和6个主元数是最佳选择,训练样本和扫描目标之间的一致性是基于彩色扫描仪图像光谱重构的关键所在。     

一组新氨基酸描述子用于肽定量构效关系研究

用主成分分析从20种天然氨基酸0D～3D结构信息中收集到的共1369个描述子变量得到了一组新氨基酸描述子(SZOTT), 将其用于血管紧张素转化酶抑制剂和苦味二肽结构表征并以偏最小二乘法建立定量构效关系模型, 得复相关系数R_CU²分别为0.894和0.908, 留一法交互检验的复相关系数R_CV²分别为0.828和0.736, 估计均方根误差RMS分别为0.331和0.195. 研究结果表明, SZOTT描述子含信息量大, 操作简便, 结构表达能力强, 有望在多肽定量构效关系研究中得到进一步推广.