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Combinatorial Chemistry & High Throughput Screening

Amit Shivajirao Waghmare, Shivaji Sandu Pandit, Dayanand M Suryawanshi
AIM AND OBJECTIVE: 4H-pyran is one of the most well-known groups of synthetic heterocyclic compounds and it has attracted considerable attention of chemists in recent years because of their extensive range of biological and pharmaceutical activities. These compounds are used as antibacterial, anticancer agents, anti-coagulants, spasmolytics and anti-anaphylactic. 4H-pyran derivatives are utilized in cosmetics, pigments, biodegradable agrochemicals as well as photoactive materials. In addition, 4H-pyrans are also helpful as cognitive enhancers for the treatment of neuro degenerative diseases, including Alzheimer's disease, as well as for the treatment of schizophrenia and myoclonus...
March 14, 2018: Combinatorial Chemistry & High Throughput Screening
Frederico Favaro Ribeiro, Francisco Jaime Bezerra Mendonca, Jahan B Ghasemi, Hamilton M Ishiki, Marcus Tullius Scotti, Luciana Scotti
Since antiquity, humanity has used medicinal plant preparations to cure its ills, and, as research has progressed, new technologies have enabled more investigations on natural compounds which originate from plants, fungi, and marine species. The health benefits that these natural products provide have become a motive for treatment studies of various diseases. Among them, the neurodegenerative diseases like Alzheimer's and Parkinson's, a major age-related neurodegenerative disorder. Studies with natural products for neurodegenerative diseases (particularly through molecular docking) search for, and then focus on those ligands which offer effective inhibition of the enzymes monoamine oxidase and acetylcholinesterase...
March 13, 2018: Combinatorial Chemistry & High Throughput Screening
Sanal Dev, Sunil R Dhaneshwar, Bijo Mathew
AIM AND OBJECTIVE: For the development of new class of anticancer agents, a series of novel 2-amino-3-cyanopyridine derivatives were designed from virtual screening with Glide program by setting Topoisomerase II as the target. MATERIALS AND METHODS: The top ranked ten molecules from the virtual screening were synthesized by microwave assisted technique and investigated for their cytotoxic activity against MCF-7 and A-549 cell lines by using sulforhodamine B assay method...
February 27, 2018: Combinatorial Chemistry & High Throughput Screening
Younes Ghalandarzehi, Mehdi Shahraki, Sayyed Mostafa Habibi-Khorassani
The synthesis of highly substituted piperidine from the one-pot reaction between aromatic aldehydes, anilines and β-ketoesters in the presence of tartaric acid as a catalyst has been investigated in both methanol and ethanol media at ambient temperature. The use of tartaric acid had many advantages such as mild reaction conditions, simple and readily available precursors and inexpensive catalyst. In order to determine the thermodynamic parameters, experiments were carried out under different temperature and solvent conditions...
February 27, 2018: Combinatorial Chemistry & High Throughput Screening
Li Liang, Qianqian Zhou, Zhixiang Hao, Fanfan Wang, Yasheng Zhu, Qisi Lin, Jian Gao
BACKGROUND: In recent years, Staphylococcus aureus have developed resistance to medicines used for the treatment of human infections. Therefore, the search for antibacterial agents of high potency against Staphylococcus aureus is of great concern. Peptide deformylase (PDF), a metalloprotease catalyzing the removal of a formyl group from newly synthesized proteins, has been considered to be an important antibacterial drug target. OBJECTIVE: To discover novel antibacterial drugs based on Staphylococcus aureus peptide deformylase...
February 20, 2018: Combinatorial Chemistry & High Throughput Screening
Haroon Khan, Muhammad Zafar, Helena Den-Haan, Horacio Perez-Sanchez, Mohammad Ajmal Kamal
Lipoxygenase (LOX) enzymes play an important role in the pathophysiology of several inflammatory and allergic diseases including bronchial asthma, allergic rhinitis, atopic dermatitis, allergic conjunctivitis, rheumatoid arthritis, chronic obstructive pulmonary disease. Inhibitors of the LOX are believed to be an ideal approach in the treatment of diseases caused by its over-expression. In this regard, several synthetic and natural agents are under investigation worldwide. Alkaloids are the most thoroughly investigated class of natural compounds with outstanding past in clinically useful drugs...
February 20, 2018: Combinatorial Chemistry & High Throughput Screening
Amir Samani, Shahrzad Abdolmohammadi, Asieh Otaredi-Kashani
AIM AND OBJECTIVE: The xanthene (dibenzopyran) framework constitutes the core structure of many biologically active compounds, and they have been of interest because of their pharmacological activities like antiviral, antibacterial, and anti-inflammatory, and and CCR1 antagonist. As heterogeneous catalysts offer several advantages over homogeneous catalysts, the performance of reactions on the surface of nanosized heterogeneous salts has received a great deal of interest in recent years...
February 19, 2018: Combinatorial Chemistry & High Throughput Screening
Bakhtyar Sepehri, Nematollah Omidikia, Mohsen Kompany-Zareh, Raouf Ghavami
In this research, 8 variable selection approaches were used to investigate the effect of variable selection on the predictive power and stability of CoMFA models. Three data sets including 36 EPAC antagonists, 79 CD38 inhibitors and 57 ATAD2 bromodomain inhibitors were modelled by CoMFA. First of all, for all three data sets, CoMFA models with all CoMFA descriptors were created then by applying each variable selection method a new CoMFA model was developed so for each data set, 9 CoMFA model were built. Obtained results show noisy and uninformative variables affect CoMFA results...
February 12, 2018: Combinatorial Chemistry & High Throughput Screening
Rafat Afifi Khattab, Mohamed Elbandy, Andrew Lawrence, Tim Paget, Jung Rae-Rho, Yaser S Binnaser, Imran Ali
AIM AND OBJECTIVE: Secondary metabolism in marine organisms produced a diversity of biological important natural compounds which are unpresented in terrestrial species. Sea cucumbers belong to the invertebrate Echinodermata and are famous for their nutraceutical, medical and food values. They are known for possession triterpenoid glycosides (saponins) with various ecological roles. The current work aimed to separate, identify and test various biological activities (anti-bacterial, antifungal, antileishmanial and anticancer properties) of saponins produced by the holothurian Pearsonothuria graeffei from the Red Sea, Egypt...
February 12, 2018: Combinatorial Chemistry & High Throughput Screening
Rana Adnan Tahir, Sheikh Arslan Sehgal
BACKGROUND: Synapsin II regulates neurotransmitter release from mature nerve terminals and plays important role in the formation of new nerve terminals. The associations of SYN II are identified in various studies that are linked to the onset of Schizophrenia. Schizophrenia is characterized by abnormal behavior like obsession, dampening of emotions and auditory hallucination. METHODS: The bioinformatics approaches were utilized for structural modeling and docking analyses of SYN II followed by pharmacophore generation to identify potent inhibitors...
February 12, 2018: Combinatorial Chemistry & High Throughput Screening
Vesna Rastija, Maja Molnar, Tena Siladi, Vijay Hariram Masand
The aim of this study was to derive robust and reliable QSAR models for clarification and prediction of antioxidant activity of 43 heterocyclic and Schiff bases dipicolinic acid derivatives. Statistical performance of two different algorithms for splitting data into training and test set (randomly and ranking method), as well as models obtained by two set of descriptors calculated by different computer programs (DRAGON and ADMEWORKS). The best internal validation result has model obtained by DRAGON descriptors (MATS4m, EEig03d, BELm4, Mor10p), split by ranking method (R2 = 0...
February 12, 2018: Combinatorial Chemistry & High Throughput Screening
Shilpy Aggarwal, Deepika Paliwal, Dhirender Kaushik, Girish Kumar Gupta, Ajay Kumar
BACKGROUND: Malaria, one of the most vital infectious diseases caused by protozoan parasites of the Plasmodium genus. As P. falciparum, the cause of most of the severe cases of malaria, is increasingly resistant to available drugs such as amodioquine, chloroquine, artemisinin, and antifolates, there is an urgent need of identify new targets for chemotherapy Objective: This study screened novel pyrazole derivatives carrying iminium & benzothiazole group for antimalarial potential against P...
February 12, 2018: Combinatorial Chemistry & High Throughput Screening
Fawzi Mahomoodally, Shanoo Suroowan
Common auto-inflammatory disorders (CAIDs) induce considerable suffering over the world. A panoply of synthetic medications areis available for theirits management. Nonetheless, available drug classes are limited by adverse effects, low systemic absorption, and high costs. In addition, no cure exists for most CAIDs. Interestingly, herbal products present a tremendous potential for development as anti-inflammatory agents. In this endeavor, major scientific databases; Google Scholar, Pubmed, ScienceDirect, and Scopus were explored to highlight novel therapeutic approaches using herbal products for CAIDs prophylaxis, management, treatment, and prevention of relapse...
February 12, 2018: Combinatorial Chemistry & High Throughput Screening
Chun Li, Jialing Zhao, Changzhong Wang, Yuhua Yao
The rapid increase in the amount of protein sequence data available leads to an urgent need for novel computational algorithms to analyze and compare these sequences. In this paper, based on two physicochemical properties of amino acids, a protein primary sequence is converted into a three-letter sequence, and then a graph without loops and multiple edges and its geometric line adjacency matrix are obtained. A generalized PseAAC (pseudo amino acid composition) model is thus constructed to numerically characterize a protein sequence...
January 29, 2018: Combinatorial Chemistry & High Throughput Screening
Marcin Koba, Jolanta Stasiak, Tomasz Baczek
AIM AND OBJECTIVE: In this study, chemometric methods as correlation analysis, cluster analysis (CA), principal component analysis (PCA), and factor analysis (FA) have been used to reduce the number of chromatographic parameters (logk/logkw) and various (e.g., 0D, 1D, 2D, 3D) structural descriptors for three different groups of drugs, such as 12 analgesic drugs, 11 cardiovascular drugs and 36 "other" compounds and especially to choose the most important data of them. MATERIAL AND METHODS: All chemometric analyses have been carried out, graphically presented and also discussed for each group of drugs...
January 28, 2018: Combinatorial Chemistry & High Throughput Screening
Hasti Taherkhorsand, Mohammad Nikpassand
A clean and environmentally benign route to synthesize a novel series of 4-thiazolidinone derivatives using the reaction between various synthetized pyrazolcarbaldehydes, thioglycolic acid and different anilines as a three component reaction, instead of two step reaction reported previously, in the presence of 1,4-disulfo-1,4-diazoniabicyclo[2.2.2]octane chloride (DSDABCOC) as a novel ionic liquid media, is reported. The present methodology offers several advantages such as mild conditions, simple procedure, excellent yields and reduced environmental consequences...
January 23, 2018: Combinatorial Chemistry & High Throughput Screening
Ashraf Sadat Shahvelayati, Maryam Ghazvini, Khadijeh Yadollahzadeh, Akram Sadat Delbari
A two-step tandem reaction for synthesis of new tetra-substituted N-hydroxypyrroles from β-dicarbonyl compounds under ionic liquids as solvent /catalyst has been accomplished with an excellent yield.
January 23, 2018: Combinatorial Chemistry & High Throughput Screening
F Ricci, L Carrassa, M S Christodoulou, D Passarella, B Michel, R Benhida, N Martinet, A Hunyadi, E Ioannou, V Roussis, L Musso, S Dallavalle, R Silvestri, N Westwood, M Mori, C Ingallina, B Botta, E Kavetsou, A Detsi, Z Majer, F Hudecz, S Bosze, B Kaminska, T V Hansen, P Bertrand, C M Athanassopoulos, G Damia
BACKGROUND: Epithelial ovarian cancer has a poor prognosis, mostly due to its late diagnosis and to the development of drug resistance after a first platinum-based regimen. The presence of a specific population of "cancer stem cells" could be responsible of the relapse of the tumor, and of the development of resistance to therapy. For this reason, it would be important to specifically target this subpopulation of tumor cells in order to increase the response to therapy. METHOD: We screened a chemical compound library assembled during the COST CM1106 action to search for compound classes active in targeting ovarian stem cells...
January 23, 2018: 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
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