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Combinatorial Chemistry & High Throughput Screening

Zhaohui Liang, Jun Liu, Jimmy Xiangji Huang, Xing Zeng
OBJECTIVE: The genetic polymorphism of Cytochrome P450 (CYP 450) is considered as one of the main causes for adverse drug reactions (ADRs). In order to explore the latent correlations between ADRs and potentially corresponding single-nucleotide polymorphism (SNPs) in CYP450, three algorithms based on information theory are used as the main method to predict the possible relation. METHODS: The study uses a retrospective case-control study to explore the potential relation of ADRs to specific genomic locations and single-nucleotide polymorphism (SNP)...
January 14, 2018: Combinatorial Chemistry & High Throughput Screening
Tzu-Hung Hsiao, Yu-Chiao Chiu, Yu-Heng Chen, Yu-Ching Hsu, Hung-I Harry Chen, Eric Y Chuang, Yidong Chen
The number of anticancer drugs available currently is limited, and some of them have low treatment response rates. Moreover, developing a new drug for cancer therapy is labor intensive and sometimes cost prohibitive. Therefore, "repositioning" of known cancer treatment compounds can speed up the development time and potentially increase the response rate of cancer therapy. This study proposes a systems biology method for identifying new compound candidates for cancer treatment in two separate procedures. First, a "gene set-compound" network was constructed by conducting gene set enrichment analysis on the expression profile of responses to a compound...
January 5, 2018: Combinatorial Chemistry & High Throughput Screening
Mostafa Fatholahi, Shahnaz Rostamizadeh, Alimohammad Amani
The present study has developed an efficient and eco-friendly protocol for the synthesis of aryl-14-H-dibenzo[a,j] xanthenes through a one-pot condensation reaction of 2-naphthol and arylaldehydes in aqueous media using the nanocatalytic MCM-41-SO3H under ultrasonic illumination. The suggested route demonstrates very promising properties like higher yields, decrease in the time of reaction (5-10 min), mild and straightforward conditions, low level of toxicity, and inclusion of a cost-efficient and ecofriendly catalyst having considerable reusability...
January 3, 2018: Combinatorial Chemistry & High Throughput Screening
Guan-Jie Hua, Che-Lun Hung, Chuan Yi Tang
In this paper, we propose a novel heterogeneous high performance computing method, named as Hadoop-MCC, integrating Hadoop and GPU, to compare huge amount of chemical structures efficiently. The proposed method gains the high availability and fault tolerance from Hadoop, as Hadoop is used to scatter input data to GPU devices and gather the results from GPU devices. A comparison of LINGO is performed on each GPU device in parallel. According to the experimental results, the proposed method on multiple GPU devices can achieve better computational performance than the CUDA-MCC on a single GPU device...
January 2, 2018: Combinatorial Chemistry & High Throughput Screening
Sivakumar Prasanth Kumar, Prakash C Jha
Numerous caspase-3 drug discovery projects were found to have relied on single receptor as the template to recognize most promising small molecule candidates using docking approach. Alternatively, some researchers were contingent upon ligand-based alignment to build up an empirical relationship between ligand functional groups and caspase-3 inhibitory activity quantitatively. To connect both caspase-3 receptor details and its inhibitors chemical functionalities, we developed multi-pharmacophore model based on flexible (conformations unrestricted or flexible during pharmacophore mapping), dock (conformations obtained using FlexX docking method) and crystal (extracted from multiple caspase-3-ligand complexes from PDB repository) conformations of query ligands...
January 1, 2018: Combinatorial Chemistry & High Throughput Screening
Omid Marvi, Leila Zare Fekri
Citrus Juice as an efficient, cost-effective and green catalyst employed for one-pot synthesis of a series of β-substituted enaminones through the reaction of β-dicarbonyl compounds with various primary amines in a solvent-free media on silica gel as solid surface applying grindstone technique in excellent yields and short reaction times. This procedure presented is operationally simple, practical and green.
January 1, 2018: Combinatorial Chemistry & High Throughput Screening
Guohua Huang, Jincheng Li
Computational drug repositioning emerges as a new idea of drug discovery and development. Contrary to conventional routines, computational drug repositioning encompasses low risk and high safety. Some successful cases demonstrated its advantage. Therefore, a large number of computational drug repositioning approaches have been developed over the past decades. We summarized briefly these methods and classified them into target-based, gene-expression-based, phenome-based and multi-omics-based categories according to strategies of drug repositioning...
December 20, 2017: Combinatorial Chemistry & High Throughput Screening
Jing Ding, Ying Zhang
Cancer is one of the serious disease that causes several human deaths every year. Up to now, we have spent lots of time and money to investigate this disease, thereby designing effective treatments. Previous studies mainly focus on studying genetic background of different subtypes of cancer and neglect another important factor, environmental factor. Carcinogenic chemical is one of the type of environmental factor, exposure of such chemical may definitely initiate and promote the tumorigenesis. In this study, we tried to partly describe the differences between carcinogenic and non-carcinogenic chemicals using gene ontology (GO) terms and KEGG pathways...
December 18, 2017: Combinatorial Chemistry & High Throughput Screening
Rajnish Kumar, Anju Sharma, Mohammed Haris Siddiqui, Rajesh Kumar Tiwari
Plasma protein binding (PPB) has vital importance in the characterization of drug distribution in the systemic circulation. Unfavorable PPB can pose a negative effect on clinical development of promising drug candidates. The drug distribution properties should be considered at the initial phases of the drug design and development. Therefore, PPB prediction models are receiving an increased attention. In the current study, we present a systematic approach using Support vector machine, Artificial neural network, k- nearest neighbor, Probabilistic neural network, Partial least square and Linear discriminant analysis to relate various in vitro and in silico molecular descriptors to a diverse dataset of 736 drugs/drug-like compounds...
December 18, 2017: Combinatorial Chemistry & High Throughput Screening
Xuekun Song, Juan Du, Wenyuan Zhao, Zheng Guo
EGCG is the most important pharmacological component in tea. Researches have confirmed its effects, including anti-tumor, anti-inflammation, anti-aging, anti-obesity, anti-diabetic, cardiovascular disease prevention and protection, immunoregulation and neuroprotection. Paradoxically, the clinical application of EGCG is very rare. One of the most important reasons is its poor stability and low bioavailability. Excepting for altering the dosage form or synthesizing the analogues to overcome the loss during absorption, an increasing number of studies indicate that EGCG can exert certain auxiliary effect and enhance chemosensitivity in combined medication...
December 17, 2017: Combinatorial Chemistry & High Throughput Screening
ShaoPeng Wang, Jiarui Li, Fei Yuan, Tao Huang, Yu-Dong Cai
BACKGROUND: The post-translational modifications (PTMs) on the side chains of conserved lysine (Lys) residues play important roles in myriad cellular processes, such as histone modification, protein degradation, and regulation of DNA damage responses. To date, several computational methods have been developed to identify different PTMs on Lys residues. However, most of these methods focused on identifying one particular PTM regardless of other types of PTMs. OBJECTIVE: In this study, we first conducted a computational investigation of three types of PTMs (acetylation, sumoylation, and ubiquitination) at the same time by analyzing the protein structure and sequence factors surrounding the substrate Lys residues in these types of PTMs...
December 17, 2017: Combinatorial Chemistry & High Throughput Screening
Lihu Zhang, Dongdong Li, Fuliang Cao, Wei Xiao, Linguo Zhao, Zhenzhong Wang, Gang Ding
EGb761, a standardized and well-defined product extract of Ginkgo biloba leaves, has beneficial effects on the treatment of multiple diseases, particularly Alzheimer's disease (AD). Identification of natural acetylcholine esterase (AChE) inhibitors from EGb761 would provide a novel therapeutic approach against the Alzheimer's disease. A series of 21 kinds of promising EGB761 compounds were selected, and subsequently evaluated for their potential ability to bind AChE enzyme by molecular docking and a deep analysis of protein surface pocket features...
November 23, 2017: Combinatorial Chemistry & High Throughput Screening
Yin Lu, Lili Liu, Dong Lu, Yudong Cai, Mingyue Zheng, Xiaomin Luo, Hualiang Jiang, Kaixian Chen
OBJECTIVE: Drug-induced liver injury (DILI) is a major cause of drug withdrawal. The chemical properties of the drug, especially drug metabolites, play key roles in DILI. Our goal is to construct a QSAR model to predict drug hepatotoxicity based on drug metabolites. MATERIALS AND METHODS: 64 hepatotoxic drug metabolites and 3,339 non-hepatotoxic drug metabolites were gathered from MDL Metabolite Database. Considering the imbalance of the dataset, we randomly split the negative samples and combined each portion with all the positive samples to construct individually balanced datasets for constructing independent classifiers...
November 20, 2017: Combinatorial Chemistry & High Throughput Screening
Jing Lu, Kangle Shang, Yi Bi
Breast cancer is one of the major cause of cancer death in women worldwide. Therefore, it is urgent to discovery novel drugs or design effective treatments for this disease. However, the research and development of drugs by using only experimental methods is always time-consuming and expensive. With the development of computer science, some advanced computational methods can make full use of known knowledge to design candidate drugs, thereby reducing the cost and time of experimental testing. In this study, a computational method was proposed to identify novel candidates for breast cancer...
November 20, 2017: Combinatorial Chemistry & High Throughput Screening
Val Oliveira Pintro, Walter F Azevedo
BACKGROUND: One key step in the development of inhibitors for an enzyme is the application of computational methodologies to predict protein-ligand interactions. The abundance of structural and ligand-binding information for HIV-1 protease opens up the possibility to apply computational methods to develop scoring functions targeted to this enzyme. OBJECTIVE: Our goal here is to develop an integrated molecular docking approach to investigate protein-ligand interactions with focus on the HIV-1 protease...
November 20, 2017: Combinatorial Chemistry & High Throughput Screening
Wei Kong, Xiaoyang Mou, Benteng Di, Jin Deng, Ruxing Zhong, Shuaiqun Wang
Dysregulated pathway identification is an important task which can gain insight into the underlying biological processes of disease. Current pathway-identification methods focus on a set of co-expression genes and single pathways and ignore the correlation between genes and pathways. The method proposed in this study, takes into account the internal correlations not only between genes but also pathways to identifying dysregulated pathways related to Alzheimer's disease (AD), the most common form of dementia...
November 20, 2017: Combinatorial Chemistry & High Throughput Screening
Wai Mun Kong, Zamri Chik, Zahurin Mohamed, Mohammed A Alshawsh
Mitragynine, a major active alkaloid of Mitragyna speciosa, acts as an agonist on μ-opioid receptors, producing effects similar to morphine and other opioids. It has been traditionally utilized to alleviate opiate withdrawal symptoms. Besides consideration about potency and selectivity, a good drug must possess a suitable pharmacokinetic profile, with suitable absorption, distribution, metabolism, excretion and toxicity (ADME-Tox) profile, in order to have a high chance of success in clinical trials. The purity of mitragynine in a Mitragyna speciosa alkaloid extract (MSAE) was determined using Ultra-Fast Liquid Chromatography (UFLC)...
October 26, 2017: Combinatorial Chemistry & High Throughput Screening
Mehdi Maham, Mahmoud Nasrollahzadeh, Mojtaba Bagherzadeh, Reza Akbari
Palladium nanoparticles (Pd NPs) supported on the TiO2 NPs were prepared via a green alternative process using Euphorbia thymifolia L. leaf extract as a reducing and stabilizing agent. This extract has both the reducing compounds, as phenolic acids, and stabilizing agents, as flavonols that responsible for the bioreduction of Pd2+ and stabilization of Pd NPs. The Pd/TiO2 NPs were characterized by field emission scanning electron microscope (FESEM), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscope (TEM) and X-ray diffraction analysis (XRD)...
October 23, 2017: Combinatorial Chemistry & High Throughput Screening
Faramarz Rostami Charati, Reza Akbari
Functionalized benzenes are prepared from the reaction of sulfonoketenimides that is produced from the Cupper catalyzed reaction of terminal alkynes and sulfonyl azides with zwitterionic intermediate that is generated from the reaction of dialkyl acetylenedicarboxylates, alkyl bromides and triphenylphosphine in the presence of ZnO-nanoparticles in good yields.
October 4, 2017: Combinatorial Chemistry & High Throughput Screening
Shahrzad Abdolmohammadi, Akram Hosseinian, Saman Dahi-Azar, Mahdieh Mohammadnejad
AIM AND OBJECTIVE: The importance of acridine core structure and other heterocycles containing its framework is well known, as they are found in numerous compounds with a variety of biological effects. Pyridine is also an important solvent and heterocyclic nucleus for the design and synthesis of novel molecules with biological properties. It occurs in several natural compounds which are used as a precursor in agrochemicals and pharmaceuticals. The utility of nanostructured metal salts because of their small size and high surface area as catalysts in organic synthesis has drawn special attention due to their better properties such as slower reaction rate, reusability of the catalyst, and higher yields of products compared to the bulk size...
October 2, 2017: Combinatorial Chemistry & High Throughput Screening
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