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Journal of Enzyme Inhibition and Medicinal Chemistry

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February 2, 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Jie Xia, Huabin Hu, Wenjie Xue, Xiang Simon Wang, Song Wu
Histone deacetylase 3 (HDAC3) is a potential target for the treatment of human diseases such as cancers, diabetes, chronic inflammation and neurodegenerative diseases. Previously, we proposed a virtual screening (VS) pipeline named "Hypo1_FRED_SAHA-3" for the discovery of HDAC3 inhibitors (HDAC3Is) and had thoroughly validated it by theoretical calculations. In this study, we attempted to explore its practical utility in a large-scale VS campaign. To this end, we used the VS pipeline to hierarchically screen the Specs chemical library...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Walaa M El-Husseiny, Magda A-A El-Sayed, Naglaa I Abdel-Aziz, Adel S El-Azab, Esam R Ahmed, Alaa A-M Abdel-Aziz
New α,β-unsaturated ketones 4a,b; 5a-c; and 6a,b; as well as 4-H pyran 7; pyrazoline 8a,b; isoxazoline 9; pyridine 10-11; and quinoline-4-carboxylic acid 12a,b derivatives were synthesized and evaluated for in vitro antitumour activity against HepG2, MCF-7, HeLa, and PC-3 cancer cell lines. Antioxidant activity was investigated by the ability of these compounds to scavenge the 2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) radical cation (ABTS•+ ). Compounds 6a, 6b, 7, and 8b exhibited potent antitumour activities against all tested cell lines with [IC50 ] ≅5...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Xiaohui Gao, Jingjing Tang, Haoran Liu, Linbo Liu, Lu Kang, Wen Chen
In the present investigation, 48 new tertiary amine derivatives of cinnamic acid, phenylpropionic acid, sorbic acid and hexanoic acid (4d-6g, 10d-12g, 16d-18g and 22d-24g) were designed, synthesized and evaluated for the effect on AChE and BChE in vitro. The results revealed that the alteration of aminoalkyl types and substituted positions markedly influences the effects in inhibiting AChE. Almost of all cinnamic acid derivatives had the most potent inhibitory activity than that of other acid derivatives with the same aminoalkyl side chain...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Jie Zhu, Hongyu Yang, Yao Chen, Hongzhi Lin, Qi Li, Jun Mo, Yaoyao Bian, Yuqiong Pei, Haopeng Sun
The cholinergic hypothesis has long been a "polar star" in drug discovery for Alzheimer's disease (AD), resulting in many small molecules and biological drug candidates. Most of the drugs marketed for AD are cholinergic. Herein, we report our efforts in the discovery of cholinesterases inhibitors (ChEIs) as multi-target-directed ligands. A series of tacrine-ferulic acid hybrids have been designed and synthesised. All these compounds showed potent acetyl-(AChE) and butyryl cholinesterase(BuChE) inhibition. Among them, the optimal compound 10g, was the most potent inhibitor against AChE (electrophorus electricus (eeAChE) half maximal inhibitory concentration (IC50) = 37...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Claudiu T Supuran
A set of compounds incorporating carbon-based zinc-binding groups (ZBGs), of the type PhX (X = COOH, CONH2, CONHNH2, CONHOH, CONHOMe), and the corresponding derivatives with sulphur(VI)-based ZBGs (X = SO3H, SO2NH2, SO2NHNH2, SO2NHOH, SO2NHOMe) were tested as inhibitors of all mammalian isoforms of carbonic anhydrase (CA, EC, CA I-XV. Three factors connected with the ZBG influenced the efficacy as CA inhibitor (CAI) of the investigated compounds: (i) the pKa of the ZBG; (ii) its geometry (tetrahedral, i...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Jamshed Iqbal, Mohammed I El-Gamal, Syeda Abida Ejaz, Joanna Lecka, Jean Sévigny, Chang-Hyun Oh
Tissue-nonspecific alkaline phosphatase (TNAP) is an important isozyme of alkaline phosphatases, which plays different pivotal roles within the human body. Most importantly, it is responsible for maintaining the balanced ratio of phosphate and inorganic pyrophosphate, thus regulates the extracellular matrix calcification during bone formation and growth. The elevated level of TNAP has been linked to vascular calcification and end-stage renal diseases. Consequently, there is a need to search for highly potent and selective inhibitors of alkaline phosphatases (APs) for treatment of disorders associated with the over-expression of APs...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Shengqiang Shen, Wei Chen, Lili Dong, Qing Yang, Huizhe Lu, Jianjun Zhang
GH20 human β-N-acetylhexosaminidases (hsHex) and GH84 human O-GlcNAcase (hOGA) are involved in numerous pathological processes and emerged as promising targets for drug discovery. Based on the catalytic mechanism and structure of the catalytic domains of these β-N-acetylhexosaminidases, a series of novel naphthalimide moiety-bearing thioglycosides with different flexible linkers were designed, and their inhibitory potency against hsHexB and hOGA was evaluated. The strongest potency was found for compound 15j (Ki = 0...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Maria Stefania Sinicropi, Domenico Iacopetta, Camillo Rosano, Rosario Randino, Anna Caruso, Carmela Saturnino, Noemi Muià, Jessica Ceramella, Francesco Puoci, Manuela Rodriquez, Pasquale Longo, Maria Rosaria Plutino
Synthetic or natural carbazole derivatives constitute an interesting class of heterocycles, which showed several pharmaceutical properties and occupied a promising place as antitumour tools in preclinical studies. They target several cellular key-points, e.g. DNA and Topoisomerases I and II. The most studied representative, i.e. Ellipticine, was introduced in the treatment of metastatic breast cancer. However, because of the onset of dramatic side effects, its use was almost dismissed. Many efforts were made in order to design and synthesise new carbazole derivatives with good activity and reduced side effects...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Ming-Xia Song, Xian-Qing Deng
Epilepsy is one of the common diseases seriously threatening life and health of human. More than 50 million people are suffering from this condition and anticonvulsant agents are the main treatment. However, side effects and intolerance, and a lack of efficacy limit the application of the current anticonvulsant agents. The search for new anticonvulsant agents with higher efficacy and lower toxicity continues to be the focus and task in medicinal chemistry. Numbers of triazole derivatives as clinical drugs or candidates have been frequently employed for the treatment of various types of diseases, which have proved the importance of this heterocyclic nucleus in drug design and discovery...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Bing Wang, Teng Liu, Zhongyu Wu, Lei Zhang, Jie Sun, Xiaojing Wang
The work is focused on the design of drugs that prevent and treat diabetes and its complications. A novel class of stilbene derivatives were prepared by coupling NO donors of alkyl nitrate and were fully characterised by NMR and other techniques. These compounds were tested in vitro activity, including α-glucosidase inhibitory activity, aldose reductase (AR) inhibitory activity and advanced glycation end products (AGEs) formation inhibitory activity. A class of modified compounds could play a significant effect for treatment of diabetic complications...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
David Izuchukwu Ugwu, Uchechukwu Christopher Okoro, Pius Onyeoziri Ukoha, Astha Gupta, Sunday N Okafor
Twelve new derivatives of benzothiazole bearing benzenesulphonamide and carboxamide were synthesised and investigated for their in vivo anti-inflammatory, analgesic and ulcerogenic activities. Molecular docking showed an excellent binding interaction of the synthesised compounds with the receptors, with 17c showing the highest binding energy (-12.50 kcal/mol). Compounds 17c and 17i inhibited carrageenan-induced rat paw oedema at 72, 76, and 80% and 64, 73, and 78% at 1 h, 2 h, and 3 h, respectively...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Algirdas Mikalkėnas, Bazilė Ravoitytė, Daiva Tauraitė, Elena Servienė, Rolandas Meškys, Saulius Serva
Small molecule inhibitors have a powerful blocking action on viral polymerases. The bioavailability of the inhibitor, nevertheless, often raise a significant selectivity constraint and may substantially limit the efficacy of therapy. Phosphonoacetic acid has long been known to possess a restricted potential to block DNA biosynthesis. In order to achieve a better affinity, this compound has been linked with natural nucleotide at different positions. The structural context of the resulted conjugates has been found to be crucial for the acquisition by DNA polymerases...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Constantin Bălăeţ, Bogdan Ioan Coculescu, Gheorghe Manole, Maria Bălăeţ, Gabi Valeriu Dincă
The gamma-glutamyltransferase (GGT) is recognized in medical practice as a useful indicator for the detection of liver lesions, especially those induced by the excessive consumption of alcoholic or cholesterol-associated drinks. The present study, although it includes a very small number of cases diagnosed with colon diverticulosis-diverticulitis associated with polyposis at the same intestinal level, identifies the presence of increased circulating concentrations of this enzyme in the serum. Its serum levels are tracked "dynamically" throughout a year after the diagnosis and start of the therapy...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Cintia Chamorro-Petronacci, Mario Perez-Sayáns, Maria Elena Padín-Iruegas, Xabier Marichalar-Mendia, Mercedes Gallas-Torreira, Abel García García
BACKGROUND: Small nucleolar RNAs (snoRNAs) are small non-coding RNA sequences whose most studied function is ribosome biogenesis. The altered expression of snoRNA is observed in tumoral processes such as breast cancer and multiple myeloma. However, we have not found any references to snoRNAs in oral squamous cell carcinomas (OSCC) in the literature at the time this article was written. MATERIAL AND METHODS: We have analyzed snoRNA expression in frozen OSCC tissue samples and have compared them to healthy controls...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Dulce Catalina Díaz-Quiroz, César Salvador Cardona-Félix, José Luis Viveros-Ceballos, Miguel Angel Reyes-González, Franciso Bolívar, Mario Ordoñez, Adelfo Escalante
Shikimic acid (SA) pathway is the common route used by bacteria, plants, fungi, algae, and certain Apicomplexa parasites for the biosynthesis of aromatic amino acids and other secondary metabolites. As this essential pathway is absent in mammals designing inhibitors against implied enzymes may lead to the development of antimicrobial and herbicidal agents harmless to humans. Shikimate dehydrogenase (SDH) is the fourth enzyme of the SA pathway. In this contribution, a series of SA amide derivatives were synthesised and evaluated for in vitro SDH inhibition and antibacterial activity against Escherichia coli...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Daniela Vullo, Ronny Lehneck, Stefanie Pöggeler, Claudiu T Supuran
The two β-carbonic anhydrases (CAs, EC recently cloned and purified from the ascomycete fungus Sordaria macrospora, CAS1 and CAS2, were investigated for their inhibition with a panel of 39 aromatic, heterocyclic, and aliphatic sulfonamides and one sulfamate, many of which are clinically used agents. CAS1 was efficiently inhibited by tosylamide, 3-fluorosulfanilamide, and 3-chlorosulfanilamide (KIs in the range of 43.2-79.6 nM), whereas acetazolamide, methazolamide, topiramate, ethoxzolamide, dorzolamide, and brinzolamide were medium potency inhibitors (KIs in the range of 360-445 nM)...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Josipa Vlainić, Ivan Kosalec, Kristina Pavić, Dimitra Hadjipavlou-Litina, Eleni Pontiki, Branka Zorc
Primaquine (PQ) ureidoamides 5a-f were screened for antimicrobial, biofilm eradication and antioxidative activities. Susceptibility of the tested microbial species towards tested compounds showed species- and compound-dependent activity. N-(diphenylmethyl)-2-[({4-[(6-methoxyquinolin-8-yl)amino]pentyl}carbamoyl)amino]-4-methylpentanamide (5a) and 2-(4-chlorophenyl)-N-(diphenylmethyl)-2-[({4-[(6-methoxyquinolin-8-yl)amino]pentyl}carbamoyl)amino]acetamide (5d) showed antibacterial activity against S. aureus strains (MIC = 6...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
(no author information available yet)
No abstract text is available yet for this article.
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
Andrea Calcaterra, Valentina Iovine, Bruno Botta, Deborah Quaglio, Ilaria D'Acquarica, Alessia Ciogli, Antonia Iazzetti, Romina Alfonsi, Ludovica Lospinoso Severini, Paola Infante, Lucia Di Marcotullio, Mattia Mori, Francesca Ghirga
This work aims at elucidating the mechanism and kinetics of hydrolysis of GANT61, the first and most-widely used inhibitor of the Hedgehog (Hh) signalling pathway that targets Glioma-associated oncogene homologue (Gli) proteins, and at confirming the chemical nature of its bioactive form. GANT61 is poorly stable under physiological conditions and rapidly hydrolyses into an aldehyde species (GANT61-A), which is devoid of the biological activity against Hh signalling, and a diamine derivative (GANT61-D), which has shown inhibition of Gli-mediated transcription...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
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