Yuhong Xiang

Capital Normal University · Department of Chemistry

Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a potential drug target for the treatment of multiple cardiovascular diseases. The purpose of the study is to discover dual ETA/ETB receptor antagonists from traditional Chinese herbs. Ligand- and structure-based virtual screening was p...

The metabotropic glutamate subtype 1 (mGluR1), a member of the metabotropic glutamate receptors, is a therapeutic target for neurological disorders. However, due to the lower subtype selectivity of mGluR1 orthosteric compounds, a new targeted strategy, known as allosteric modulators research, is needed for the treatment of mGluR1-related diseases....

Coupled with terahertz time-domain spectroscopy (THz-TDS) technology, the feasibility of diagnosis of cervical carcinoma using support vector machines (SVM) and partial least squares-discriminant analysis (PLS-DA) had been studied. The terahertz spectra of 52 specimens of cervix were collected. The performance of preprocessing methods of multiplica...

Combined with terahertz time-domain spectroscopy, the feasibility of fast and reliable diagnosis of cervical carcinoma by a fuzzy rule-building expert system (FuRES) and a fuzzy optimal associative memory (FOAM) had been studied. The terahertz spectra of 52 specimens of cervix were collected in the work. The original data of samples were preprocess...

Terahertz time-domain spectroscopy (THz-TDS) as a new non-destructive testing method has been applied to the identification of 41 official and unofficial rhubarb samples in the present work. The THz time domain spectra of rhubarb samples were preprocessed and then used to establish an identification model by using fuzzy rule-building expert systems...

Direct renin inhibitors (DRIs) have increasingly shown a significant advantage in the treatment of hypertension and protection of target organs. In this paper, a series of azaindole class renin inhibitors were subjected to 3D-QSAR study using Topomer CoMFA. Five kinds of splitting mode for different fragment cutting and 6 different training and tes...

Inducible Nitric Oxide Synthase (iNOS) has been involved in a variety of diseases, and thus it is interesting to discover new iNOS inhibitors. This study was performed to identify natural iNOS inhibitors from traditional Chinese herbs through a combination of pharmacophore modeling, molecular docking and virtual screening. First, the pharmacophore...

Terahertz time-domain spectroscopy (THz-TDS) combined with emphatic orthogonal signal correction (EOSC) and least squares support vector machine (LS-SVM) has been applied to establishing qualitative analysis model for identifying 41 official and unofficial rhubarb samples. The correction factors of the model have been determined by bootstrapped Lat...

The comparison of different scoring functions on the discrimination and enrichment ability of histone deacetylase II (HDAC2) inhibitors were explored. A self-constructed database containing 45 inhibitors of HDAC2 and 2285 inactive compounds was performed screening study by using Surflex-Dock. The discrimination and enrichment ability of five scorin...

In this study, a virtual screening approach based on pharmacophore and molecular docking was proposed to identify endothelin converting enzyme-1 (ECE-1) (EC 3.4.24.71) inhibitors from Salvia miltiorrhiza. First, the pharmacophore models were generated to recognize the common features of the ECE-1 inhibitors. The models were validated by a test data...

A two-step modeling approach was employed to study the selectivity and activity of histone deacetylase inhibitors. First, according to the activity difference against HDAC1 and HDAC6, a binary classification model was established to classify two kinds of inhibitors. Then two continuous models were built for each subclass to predict the activity val...

The feasibility of early diagnosis of endometrial carcinoma was studied by high dimensional data analysis (HDDA) that classified near infrared (NIR) spectra of tissues. NIR spectra of 77 specimens of endometrium were collected. The spectra were pretreated by principal component orthogonal signal correction (PC-OSC) and emphatic orthogonal signal co...

Quantitative structure-activity relationships (QSAR) of 65 different molecular series histone deacetylase inhibitors (HDACIs) with only one common pyrrole ring were studied by using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram quantitative structure-activity relationship (HQSA...

Locally linear embedding (LLE) is introduced here as a nonlinear compression method for near infrared reflectance spectra of endometrial tissue sections. The LLE has been evaluated by using support vector machine (SVM) classifiers and the projected difference resolution (PDR) method. Synthetic data sets devised to resemble near-infrared spectra of...

One pharmacophore model and three quantitative structure-activity relationship models were developed on a series of benzimidazole and imidazole inhibitors of histone deacetylase 2. The goodness of hit score value of the best pharmacophore model was 0.756, which indicated that it is reliable to be used for virtual screening. The built pharmacophore...

The feasibility of early diagnosis of endometrial carcinoma was studied by least squares support vector machines (LS-SVM) and fuzzy rule-building expert system (FuRES) that classified near infrared (NIR) spectra of tissues. NIR spectra of 77 specimens of endometrium were collected. The spectra were pretreated by principal component orthogonal signa...

One three-dimensional quantitative structure-activity relationship (3D-QSAR) model and one three-dimensional quantitative structure-selectivity relationship (3D-QSSR) model using Topomer CoMFA method were implemented on benzimidazole and imidazole inhibitors of Histone deacetylase 2 (HDAC2). Good cross-validated correlations were obtained in 3D-QSA...

The feasibility of early diagnosis of endometrial carcinoma was studied by least squares support vector machines (LS-SVM) that classified near infrared (NIR) spectra of tissues. NIR spectra of 77 specimens of endometrium were collected. The spectra were pretreated by the 1st derivative Savitzky-Golay and direct orthogonal signal correction (DOSC) m...

A new application of emphatic orthogonal signal correction (EOSC) for baseline correction of near infrared spectra from reflectance measurements of tissue sections is introduced. EOSC was evaluated and compared with principal component orthogonal signal correction (PC-OSC) by using support vector machine (SVM) classifiers. In addition, some exempla...

NIR spectra of 77 endometrium sections (malignant, hyperplasia, and normal samples) are collected. Partial least squares discriminant analysis (PLS-DA) and fuzzy rule-building expert systems (FuRES) are used for classification based on the NIR spectral data. The classification ability of two classifiers is evaluated by using ten bootstraps and five...

Quantitative structure-activity relationship (QSAR) studies based on a data set of 88 phenylalkylamines has been implemented. These chemicals used are among the most widely abused hallucinogens especially for young people. Because of the difficulty of assaying hallucinogenic activities, it is particularly important to develop predictive models. In...

Endometrial cancer is one of the most common cancers in women worldwide. Early stage and accurate diagnosis is indispensable for treatment of endometrial patient. In this study, near-infrared spectra of 18 normal, 30 hyperplasia, and 29 malignant pathological sections were collected. The original spectra were pretreated by using the 1st derivative...

HSV infection has high incidence rate and high prevalence. HSV-1 may cause cold sores, fever blisters, and encephalitis. Moreover, HSV-1 has the ability to cause the latent infection of neurons. Therefore, the QSAR studies of HSV-1 inhibitors and drug design based on QSAR have great importance. This paper focused on the pyrazolo[1,5-a]pyridines, wh...

Quantitative structure-activity relationships (QSARs) techniques are routinely used in modern computer-aided drug design. In this review, the common generalization and computational procedures of QSAR methods (CoMFA, CoMSIA, and HQSA) are described in detail. The predictive ability of CoMFA and CoMSIA models depends directly on the quality of molec...

Endometrial cancer is one of the most common cancers in women worldwide. Early stage and accurate diagnosis is indispensable for treatment of endometrial cancer patient. In this study, near-infrared spectra of 18 normal, 30 hyperplasia and 29 malignant pathological sections were collected. The original spectra were pretreated by using smoothing, de...

3D-QSAR and molecular docking analysis were performed to explore the interaction of estrogen receptors (ERα and ERβ) with a series of 3-arylquinazolinethione derivatives. Using the conformations of these compounds revealed by molecular docking, CoMFA analysis resulted in the first quantitative structure-activity relationship (QSAR) and first quanti...

The three-dimensional quantitative structure–activity relationship (3D-QSAR) has been studied on 90 hallucinogenic phenylalkylamines by the comparative molecular field analysis (CoMFA). Two conformations were compared during the modeling. Conformation I referred to the amino group close to ring position 6 and conformation II related to the amino gr...

The lowest icosahedral and decahedral energies of LJ1001-1610 clusters are obtained using a greedy search method (GSM) based on lattice construction. By comparing the lowest energies of icosahedral and decahedral clusters with the same atoms, the structural transition of LJ clusters is studied. Results show that the critical size from icosahedra to...

On the basis of the icosahedral and decahedral lattices, the lowest energies of the Lennard-Jones (LJ) clusters containing 562-1000 atoms with the two motifs are obtained by using a greedy search method (GSM). Energy comparison between the decahedra and icosahedra shows that icosahedral structures are predominant. However, most of the icosahedral s...

On the basis of the icosahedral and decahedral lattices, the lowest energies of the Lennard-Jones (LJ) clusters containing 562−1000 atoms with the two motifs are obtained by using a greedy search method (GSM). Energy comparison between the decahedra and icosahedra shows that icosahedral structures are predominant. However, most of the icosahedral s...

The central vacancy has been found in different kinds of icosahedral atomic clusters. For Lennard-Jones (LJ) clusters, it is studied by optimizing the configurations of LJ561-922 clusters based on two kinds of icosahedral lattices, with and without the central vacancy, and genetic algorithm (GA). By comparing the energies of the clusters with the s...

Geometric methods for the construction of three structural motifs, the icosahedron, Ino's decahedron, and the complete octahedron, are proposed. On the basis of the constructed lattices and the genetic algorithm, a method for optimization of large size Lennard-Jones (LJ) clusters is presented. Initially, the proposed method is validated by optimiza...

Geometric methods for the construction of three structural motifs, the icosahedron, Ino's decahedron, and the complete octahedron, are proposed. On the basis of the constructed lattices and the genetic algorithm, a method for optimization of large size Lennard-Jones (LJ) clusters is presented. Initially, the proposed method is validated by optimiza...