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Future Medicinal Chemistry

Mohamed Benchekroun, Samuele Maramai
No abstract text is available yet for this article.
February 14, 2019: Future Medicinal Chemistry
Han Ju, Peng Zhan, Xinyong Liu
No abstract text is available yet for this article.
February 14, 2019: Future Medicinal Chemistry
Edward James, Thomas L Robertshaw, Andrew D Westwell
No abstract text is available yet for this article.
February 14, 2019: Future Medicinal Chemistry
Giulia Caron, Giuseppe Ermondi
No abstract text is available yet for this article.
February 14, 2019: Future Medicinal Chemistry
Lauren Endres, Michael Fasullo, Rebecca Rose
Transfer RNAs (tRNAs) undergo extensive chemical modification within cells through the activity of tRNA methyltransferase enzymes (TRMs). Although tRNA modifications are dynamic, how they impact cell behavior after stress and during tumorigenesis is not well understood. This review discusses how tRNA modifications influence the translation of codon-biased transcripts involved in responses to oxidative stress. We further discuss emerging mechanistic details about how aberrant TRM activity in cancer cells can direct programs of codon-biased translation that drive cancer cell phenotypes...
February 12, 2019: Future Medicinal Chemistry
Jia-Hau Lee, Wei-Chen Lin, Tsung-Kai Wen, Chihuei Wang, Ying-Ting Lin
AIM: Blocking receptor tyrosine kinases is a useful strategy for inhibiting the overexpression of EGFR. However, the quality of crystal pocket is an essential issue for virtually identifying new leads for surviving resistance cancer cells. RESULTS: With the examinating crystal pocket quality by the self-docking root-mean-square deviation (RMSD) calculation, we used the two best kinase pockets of mutant EGFR kinases, T790M/L858R and G719S, for virtual screening. After sorting all the docking poses of the 57,177 library compounds by consensus scores, three evidently blocked cellular EGFR phosphorylation in the H1975 and SW48 cell lines...
February 6, 2019: Future Medicinal Chemistry
Jianguo Qi, Gang Zhang
Proteolysis-targeting chimeras (PROTACs) are an emerging tool for therapeutic intervention by reducing or eliminating disease-causing proteins. PROTACs are bifunctional molecules that consist of a target protein ligand, a linker and an E3 ligase ligand, which mediate the polyubiquitination of the target protein, ultimately leading to the target protein degradation by the ubiquitin-proteasome pathway. We review some of the main PROTACs that have been reported recently and discuss their potential therapeutic benefits over classical enzyme inhibition...
February 1, 2019: Future Medicinal Chemistry
Youjun Xu, Kangjie Lin, Shiwei Wang, Lei Wang, Chenjing Cai, Chen Song, Luhua Lai, Jianfeng Pei
De novo drug design aims to generate novel chemical compounds with desirable chemical and pharmacological properties from scratch using computer-based methods. Recently, deep generative neural networks have become a very active research frontier in de novo drug discovery, both in theoretical and in experimental evidence, shedding light on a promising new direction of automatic molecular generation and optimization. In this review, we discussed recent development of deep learning models for molecular generation and summarized them as four different generative architectures with four different optimization strategies...
January 30, 2019: Future Medicinal Chemistry
(no author information available yet)
No abstract text is available yet for this article.
January 28, 2019: Future Medicinal Chemistry
Lanting Xu, Meimei Xing, Xiaoqing Xu, Fatma Sa Saadeldeen, Zhenhua Liu, Jinfeng Wei, Wenyi Kang
AIM: Alizarin (AZ), that can be isolated from Rubia cordifolia, has biological activities such as antioxidation and anti-inflammatory. This study aimed to investigate the effect of AZ on glucose and lipid metabolism disorders in alloxan-induced diabetic mice and also explored the effect of AZ on insulin resistance in 3T3-L1 adipocytes. RESULTS: The research showed that AZ could decrease fasting and postprandial blood glucose, TG, TC and MDA, and it could also increase liver glycogen levels and SOD activity in diabetic mice...
January 16, 2019: Future Medicinal Chemistry
Jan Balzarini, Alan Ford, Nuala M Maguire, Jubi John, Kalyan Das, Eddy Arnold, Wim Dehaen, Anita Maguire
Acyclic nucleoside phosphonates represent a well-defined class of clinically used nucleoside analogs. All acyclic nucleoside phosphonates need intracellular phosphorylation before they can bind viral DNA polymerases. Recently, a novel class of alpha-carboxynucleoside phosphonates have been designed to mimic the natural 2'-deoxynucleotide 5'-triphosphate substrates of DNA polymerases. They contain a carboxyl group in the phosphonate moiety linked to the nucleobase through a cyclic or acyclic bridge. Alpha-carboxynucleoside phosphonates act as viral DNA polymerase inhibitors without any prior requirement of metabolic conversion...
January 16, 2019: Future Medicinal Chemistry
Nicolas Foloppe, I-Jen Chen
The generation of 3D conformers of small molecules underpins most computational drug discovery. Thus, the conformer quality is critical and depends on their energetics. A key parameter is the empirical conformational energy window (ΔEw ), since only conformers within ΔEw are retained. However, ΔEw values in use appear unrealistically large. We analyze the factors pertaining to the conformer energetics and ΔEw . We argue that more attention must be focused on the problem of collapsed low-energy conformers...
January 16, 2019: Future Medicinal Chemistry
Ammad A Farooqi, Aamir Ahmad
No abstract text is available yet for this article.
January 16, 2019: Future Medicinal Chemistry
Elisabetta Chiarparin, Martin J Packer, David M Wilson
No abstract text is available yet for this article.
January 16, 2019: Future Medicinal Chemistry
Peter V Simpson, Nima Maheshkumar Desai, Ilaria Casari, Massimiliano Massi, Marco Falasca
Despite improvements in the 5-year survival rate to over 80% in cancers, such as Hodgkin lymphoma and testicular cancer, more aggressive tumors including pancreatic and brain cancer still have extremely low survival rates. The establishment of chemoresistance, responsible for the reduction in treatment efficiency and cancer relapse, is one possible explanation for this setback. Metal-based compounds, a class of anticancer drugs, are largely used in the treatment of cancer. Herein, we will review the use of metal-based small molecules in chemotherapy, focusing on recent studies, and we will discuss how new nonplatinum-based agents are prompting scientists to increase drug specificity to overcome chemoresistance in cancer cells...
January 15, 2019: Future Medicinal Chemistry
Nerea Fernández-Sáez, Belén Rubio-Ruiz, Joaquín M Campos, Asier Unciti-Broceta, María Dora Carrión, María Encarnación Camacho
AIM: Identification of new antiproliferative compounds. METHODOLOGY: Four series of compounds were synthesized by the Mitsunobu reaction. Their antiproliferative activity was studied against several cancer cells and a noncancerous fibroblast cell line. Their apoptotic activity was analyzed using a caspase 3/7 fluorescence assay. RESULTS & CONCLUSION: 9-alkylated-6-halogenated and 2,6-dihalogenated purines show remarkable inhibition of tumor cell proliferation, with the dichloro derivatives being the most potent of all the series...
January 15, 2019: Future Medicinal Chemistry
Ahmed M Naglah, Mohamed A Al-Omar, Atef Kalmouch, Amnah Ma Alsuhaibani, Akram M El-Didamony, Nader Hassan, Sameh Abo Taleb, Moamen S Refat, Abdulrahman A Almehizia, Mashooq A Bhat, Nasser S Al-Shakliah, Jehan Y Al-Humaidi, Asma S Al-Wasidi
AIM: This research paper is aimed at designing a novel insulin alternative for the treatment of diabetes. MATERIALS & METHODS: Six novel vanadyl(II) compounds, [(AMP-2 )(VO+2 )(AA n -1 )]·NH4 +1 , were synthesized from an equimolar ratio of adenosine monophosphate, VOSO4 and amino acids (AA n ). RESULTS: The magnetic moments and electronic spectra revealed the square pyramidal geometrical structure of the complexes. In an in vivo study, the insulin levels, blood glucose levels, lipid profiles and histology of the pancreas and liver of the animals treated with the complexes were similar to those of healthy control animals, unlike the untreated and vanadyl sulfate(II)-treated diabetic ones...
January 15, 2019: Future Medicinal Chemistry
Yao Ge, Xinxin Lai, Jintao Li, Ran Yu, Zhuochen Zhuang, Guohui Sun, Xin Cui, Na Zhang, Lijiao Zhao, Pramod Upadhyaya, Rugang Zhong
AIM: A hypoxia-activated combi-nitrosourea prodrug, N-(2-chloroethyl)-N'-2-(2-(4-nitrobenzylcarbamate)-O 6 -benzyl-9-guanine)ethyl-N-nitrosourea (NBGNU), was synthesized and evaluated for its hypoxic selectivity and anticancer activity in vitro. RESULTS: The prodrug was designed as a tripartite molecule consisting of a chloroethylnitrosourea pharmacophore to induce DNA interstrand crosslinks (ICLs) and an O 6 -benzylguanine analog moiety masked by a 4-nitrobenzylcarbamate group to induce hypoxia-activated inhibition of O 6 -alkylguanine-DNA alkyltransferase...
December 18, 2018: Future Medicinal Chemistry
Heng Zhang, Zhijun Sun, Zhaopeng Liu, Chun Song
Hedgehog (HH) signaling pathway plays vital roles in controlling embryonic cell fate and homeostatic, and becomes dormant in mature individuals, aberrant activation of HH signaling pathway is involved in a number of human cancers. Smoothened (SMO), a vital transducer of HH signaling pathway, attracts significant attentions in HH signaling pathway-related cancer therapy. The approval of SMO antagonists Vismodegib proves that SMO is a promising therapeutic target, and a number of SMO antagonists are reported since then...
December 17, 2018: Future Medicinal Chemistry
Yinqiu Xu, Pingping Chen, Xinhao Lin, Hequan Yao, Kejiang Lin
AIM: Descriptors of molecules are important in the discovery of lead compounds. Most of these descriptors are used to represent molecular structures, although structural formulas are the most intuitive representation. Convolutional neural networks (ConvNets) are effective for managing intuitive information. Results/methodology: Convolutional neural networks (ConvNets) based on two-dimensional structural formulas were used for the preliminary screening of CDK4 inhibitors. After supervised learning of our homemade dataset, our models screened out ten approved drugs, including indocyanine green and candesartan cilexetil, with IC50 values of 2...
December 17, 2018: Future Medicinal Chemistry
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