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Combinatorial Chemistry & High Throughput Screening

Babak Sadeghi
AIM AND OBJECTIVE: Ultrafine Ag/ZnO nanotetrapods (AZNTP) have been prepared successfully using silver (I)-bis (oxalato) zincs complex and 1, 3-diaminopropane (DAP) with a phase separation system, have been injected into a diethyl/water solution. MATERIALS AND METHODS: This crystal structure and lattice constant of the AZNTP obtained were investigated by means of a SEM, XRD, TEM and UV-vis spectrum. RESULTS: The results in the present study demonstrated the growth and characterization AZNTP for humidity sensing and DAP plays a key role in the determination of particle morphology...
July 17, 2018: Combinatorial Chemistry & High Throughput Screening
Clement Agoni, Pritika Ramharack, Mahmoud E S Soliman
BACKGROUND: Rifampin resistance has dampened the existing efforts being made to control the global crisis of Tuberculosis and antimicrobial resistance in general. Previous studies that attempted to provide insights into the structural mechanism of Rifampin resistance did not utilize the X-ray crystal structure of Mycobacterium tuberculosis RNA polymerase due to its unavailability. METHODS/RESULTS: We provide an atomistic mechanism of Rifampin resistance in a single active site mutated Mycobacterium tuberculosis RNA polymerase, using a recently resolved crystal structure...
July 15, 2018: Combinatorial Chemistry & High Throughput Screening
Haihong Liu, Lina Guo, Fang Yan, Linghai Zhang
In this study, we provide a modified mathematical model of tumor growth with two time delay effects that involves the interaction between host cells, tumor cells and effector cells in order to understand the dynamic behavior of tumor growth. In the model, biological relevance is explained and different from the existing methods. In addition, the stability of the equilibrium point is analyzed by the corresponding characteristic equation. Moreover, the existence and sufficient conditions of the Hopf bifurcation are also discussed...
June 19, 2018: Combinatorial Chemistry & High Throughput Screening
Ebru Dundar Yenilmez, Lut Tamam, Onur Karaytug, Abdullah Tuli
BACKGROUND: The interindividual genetic variations in drug metabolizing enzymes effects the impact and toxicity in plenty of drugs. OBJECTIVE: The CYP1A2, CYP2C9, CYP2C19 and CYP2D6 gene polymorphisms characterized using high resolution melting analysis (HRMA) in follow-up patients in psychiatry clinic as a preliminary preparation for personalized medicine. METHOD: Genotyping of CYP1A2*1F, CYP2C9 *2, *3, CYP2C19 *2, *3 and *17 and CYP2D6 *3, *4 was conducted in 101 patients using HRMA...
June 19, 2018: Combinatorial Chemistry & High Throughput Screening
Hossein Atabati, Kobra Zarei, Hamid Reza Zare-Mehrjardi
AIM AND OBJECTIVE: Human dihydroorotate dehydrogenase (DHODH) catalyzes the fourth stage of the biosynthesis of pyrimidines in cells. Hence it is important to identify suitable inhibitors of DHODH to prevent virus replication. In this study, a quantitative structure-activity relationship was performed to predict the activity of one group of newly synthesized halogenated pyrimidine derivatives as inhibitors of DHODH. MATERIALS AND METHODS: Molecular structures of halogenated pyrimidine derivatives were drawn in the HyperChem and then molecular descriptors were calculated by DRAGON software...
June 10, 2018: Combinatorial Chemistry & High Throughput Screening
Selvaraman Nagamani, Chandrasekhar Kesavan, Muthusamy Karthikeyan
Vitamin D3 (1, 25(OH) 2D3) is a biologically active metabolite and plays a wide variety of regulatory functions in human systems. Currently, several Vitamin D analogues have synthesized and tested against VDR (Vitamin D Receptor). Electrostatic potential methods are greatly influenced the structure based drug discovery. In this study, ab inito (DFT, HF, LMP2) and semi-empirical (RM1, AM1, PM3, MNDO, MNDO/d) charges were examined on the basis of their concert in predicting the docking pose using Induced Fit Docking (IFD) and binding free energy calculations against the VDR...
June 6, 2018: Combinatorial Chemistry & High Throughput Screening
Farahnaz Rezaei Makhouri, Jahan B Ghasemi
BACKGROUND: The acetylated inclusions containing TDP-43 are found in the spinal cord of amyotrophic lateral sclerosis (ALS) patients, suggesting that aberrant TDP-43 acetylation and resulting disruption of RNA binding are linked to onset and progression of TDP-43 proteinopathy. METHODS: Here, the consequences of TDP-43 acetylation at Lys145 within the RRM1 domain and Lys192 within the RRM2 domain were studied using experimentally verifiable molecular models, in which lysine residues (K) were substituted with glutamine (Q) as an acetylation mimic (K→Q) and with arginine (R) as a non-mimic (K→R) mutant...
June 4, 2018: Combinatorial Chemistry & High Throughput Screening
Lars Carlsen, Rainer Bruggemann
In chemistry there is a long tradition in classification. Usually methods are adopted from the wide field of cluster analysis. Here, based on the example of 21 alkyl anilines we show that also concepts taken out from the mathematical discipline of partially ordered sets may also be applied. The chemical compounds are described by a multi-indicator system. For the present study four indicators, mainly taken from the field of environmental chemistry were applied and a Hasse diagram was constructed. A Hasse diagram is an acyclic, transitively reduced, triangle free graph that may have several components...
June 3, 2018: Combinatorial Chemistry & High Throughput Screening
Shahrzad Abdolmohammadi, Seyed Reza Rasouli Nasrabadi, Ahmad Seif, Narges Elmi Fard
AIM AND OBJECTIVE: Chromene derivatives are privileged heterocyclic systems that exhibiting various types of biological properties such as antioxidant, anticancer, antimicrobial, hypotensive, and local anesthetic. Cadmium sulfide nanoparticles (CdS NPs) as an efficient heterogeneous are used in various organic transformations because of its certain unique and unusual physico-chemical properties. The effectiveness of catalytic activity of CdS NPs can be improved due to the combined effect of Ag particles...
June 3, 2018: Combinatorial Chemistry & High Throughput Screening
Shuaiqun Wang, Wei Kong, Aorigele, Jin Deng, Shangce Gao, Weiming Zeng
Microarray gene expression data is crucial to the detection of cancer and has gained more attention. Because high-dimension gene expression datasets contain a lot of redundant information which makes it difficult for cancer classification. It is very important for researchers to find appropriate ways to select informative genes for better identification of cancer. Imperialist competition algorithm (ICA) is a relatively new meta-heuristic method and has great advantages in solving many combinatorial optimization problems...
May 31, 2018: Combinatorial Chemistry & High Throughput Screening
Conghua Wang, Fang Yan, Yuan Zhang, Haihong Liu, Linghai Zhang
A large number of experimental evidences report that the oscillatory dynamics of p53 would regulate the cell fate decisions. Moreover, multiple time delays are ubiquitous in gene expression have been demonstrated to take important consequences on dynamics of genetic networks. Although delay-driven sustained oscillation in p53-based networks is commonplace, the precise roles of such delays during the processes are not completely known. Herein, an integrated model with five basic components and two time delays for the network is developed...
May 31, 2018: Combinatorial Chemistry & High Throughput Screening
Tao Liu, Lei Chen, Xiaoyong Pan
Chemical toxicity effect is one of the major reasons for declining candidate drugs. Detecting the toxicity effects of all chemicals can accelerate the procedures of drug discovery. However, it is time-consuming and expensive to identify the toxicity effects of a given chemical through traditional experiments. Designing quick, reliable and non-animal-involved computational methods is an alternative way. In this study, a novel integrated multi-label classifier was proposed. First, based on five types of chemical-chemical interactions retrieved from STITCH, each of which is derived from one aspect of chemicals, five individual classifiers were built...
May 31, 2018: Combinatorial Chemistry & High Throughput Screening
Lei Chen, ShaoPeng Wang, Yu-Hang Zhang, Lai Wei, XianLing Xu, Tao Huang, Yu-Dong Cai
BACKGROUND: Accurately recognizing nitrated tyrosine residues from protein sequences would pave a way for understanding the mechanism of nitration and the screening of the tyrosine residues in sequences. RESULTS: In this study, we proposed a prediction model that used the extreme learning machine (ELM) algorithm as the prediction engine to identify nitrated tyrosine residues. To encode each tyrosine residue, a sliding window technique was adopted to extract a peptide segment for each tyrosine residue, from which a number of features were extracted...
May 30, 2018: Combinatorial Chemistry & High Throughput Screening
YaQi Li, Qi Yu, Rui Zhu, Yi Wang, Jiarui Li, Qiang Wang, Wenna Guo, Shen Fu, Liucun Zhu
BACKGROUND: The diverse anticancer measures display varied efficacy in different patients. Thus, appropriate therapy should be chosen for individual patients, and prognostic prediction, based on biomarkers, is a prerequisite for personalized therapy. OBJECTIVE: In this study, the prognostic model was established based on the genes that were significantly correlated with the survival time for patient death risk evaluation. METHOD: Univariate Cox proportional hazards regression analysis was utilized for screening the genes significantly correlated with the patients' survival time...
May 30, 2018: Combinatorial Chemistry & High Throughput Screening
Heng Luo, Achille Fokoue-Nkoutche, Nalini Singh, Lun Yang, Jianying Hu, Ping Zhang
Adverse drug reactions (ADRs) present a major burden for patients and the healthcare industry. Various computational methods have been developed to predict ADRs for drug molecules. However, many of these methods require experimental or surveillance data and cannot be used when only structural information is available. We collected 1,231 small molecule drugs and 600 human proteins and utilized molecular docking to generate binding features among them. We developed machine learning models that use these docking features to make predictions for 1,533 ADRs...
May 23, 2018: Combinatorial Chemistry & High Throughput Screening
Hamideh Nikokar, Setareh Moghimi, Mohammad Hosein Sayahi, Mohammad Mahdavi, Parviz Rashidi Ranjbar, Loghman Firoozpour, Alireza Foroumadi
AIM AND OBJECTIVE: The importance of Chromeno[4,3-b]pyridines in bioactive compounds, highlighted the ongoing research on developing novel methods for the construction of this heterocyclic scaffold. Regarding the advantageous features of multi-component reactions in organic synthesis, we will try to synthesize pyridocoumarins through this method. MATERIALS AND METHODS: Chromeno[4,3-b]pyridines were conveniently prepared through a three-component condensation reaction between 4-hydroxy coumarin, ammonia and ethyl 2,4-dioxo-4-arylbutanoates...
May 23, 2018: Combinatorial Chemistry & High Throughput Screening
Gerald H Lushington
No abstract text is available yet for this article.
2018: Combinatorial Chemistry & High Throughput Screening
Che-Lun Hung
No abstract text is available yet for this article.
2018: Combinatorial Chemistry & High Throughput Screening
Luciana Scotti, Jahan Ghasemi, Marcus T Scotti
No abstract text is available yet for this article.
2018: Combinatorial Chemistry & High Throughput Screening
Ghasem Marandi
AIM AND OBJECTIVE: The reaction of cyclohexylisocyanide and 2-aminopyridine-3- carboxylic acid in the presence of benzaldehyde derivatives in ethanol led to 3-(cyclohexylamino)-2- arylimidazo[1,2-a]pyridine-8-carboxylic acids in high yields. In a three component condensation reaction, isocyanide reacts with 2-aminopyridine-3-carboxylic acid and aromatic aldehydes without any prior activation. MATERIAL AND METHODS: The synthesized products have stable structures which have been characterized by IR, 1H, 13C and Mass spectroscopy as well as CHN-O analysis...
2018: Combinatorial Chemistry & High Throughput Screening
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