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Journal articles on the topic 'Inhibitors compounds'

Author: Grafiati

Published: 4 June 2021

Last updated: 2 February 2022

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1

Flores-Garcia, N. S., C. D. Arrieta-Gonzalez, J. J. Ramos-Hernandez, et al. "Rare Earth-Based Compounds as Inhibitors of Hot-Corrosion Induced by Vanadium Salts." Materials 12, no. 22 (2019): 3796. http://dx.doi.org/10.3390/ma12223796.

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In this study, the performance evaluation of lanthanum compounds as corrosion inhibitors of vanadium salts was performed. The inhibitors tested were lanthanum acetate and La2O3. The performance of the inhibitors was tested using sodium metavanadate (NaVO3) as a corrosive medium at 700, 800, and 900 °C. The corrosion inhibitory effect was evaluated on the corrosion process of 304H stainless steel. The corrosion rate of the steel was determined by the mass loss technique after 100 h of immersion in the corrosive salt with and without the addition of the corrosion inhibitor. The results show that

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2

Edmonds, S., A. Gibb, and E. Sim. "Effect of thiol compounds on human complement component C4." Biochemical Journal 289, no. 3 (1993): 801–5. http://dx.doi.org/10.1042/bj2890801.

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Thiol compounds have been investigated as inhibitors of the covalent binding reaction of human complement protein C4 using Sepharose-C1s as a combined activating and binding surface. o- and p-substituted aminothiophenols are equally effective inhibitors, whereas the m-substituted compound is a less potent inhibitor. The anti-hypertensive drug captopril is also shown to inhibit the covalent binding reaction. A comparison of the effects of these compounds on the covalent binding reaction of isolated C4A and C4B has been made. Results suggest that a Pro-to-Leu substitution in C4B is likely to acc

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Honma, Masaru, Mark Stubbs, Ian Collins, Paul Workman, Wynne Aherne, and Fiona M. Watt. "Identification of Novel Keratinocyte Differentiation Modulating Compounds by High-Throughput Screening." Journal of Biomolecular Screening 11, no. 8 (2006): 977–84. http://dx.doi.org/10.1177/1087057106292556.

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The authors have designed high-throughput screens to identify compounds that promote or inhibit terminal differentiation of primary human epidermal keratinocytes. Eleven known inhibitors of signaling pathways and approximately 4000 compounds of diverse structure were screened using an In-Cell Western system based on immunofluorescent staining of the terminal differentiation marker, involucrin. Staurosporine, a nonspecific protein kinase C inhibitor, and H89, a protein kinase A inhibitor, promoted expression of involucrin. Conversely, U0126, a MEK inhibitor, and SAHA or SBHA, 2 histone deacetyl

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Adachi, Ryutaro, Tsuyoshi Ishii, Shinichi Matsumoto, Takuya Satou, Junichi Sakamoto, and Tomohiro Kawamoto. "Discovery of Human Intestinal MGAT Inhibitors Using High-Throughput Mass Spectrometry." SLAS DISCOVERY: Advancing the Science of Drug Discovery 22, no. 4 (2016): 360–65. http://dx.doi.org/10.1177/1087057116673181.

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Monoacylglycerol acyltransferase (MGAT) activity catalyzes the synthesis of diacylglycerol (DAG) from fatty acyl-CoA and monoacylglycerol as substrates. It is important for the resynthesis of triacylglycerol (TAG) in the intestine. In the present study, we developed a MGAT enzymatic assay of human intestinal microsomes using a high-throughput mass spectrometry (MS)–based detection system. After screening with small-molecular-weight libraries for compounds exhibiting inhibitions against DAG and the consequent TAG syntheses, we identified multiple compounds that specifically inhibit intestinal M

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Sharma, Rajesh, Jitendra Sainy, and Subhash Chaturvedi. "2-Amino-5-sulfanyl-1,3,4-thiadiazoles: A new series of selective cyclooxygenase-2 inhibitors." Acta Pharmaceutica 58, no. 3 (2008): 317–26. http://dx.doi.org/10.2478/v10007-008-0011-6.

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2-Amino-5-sulfanyl-1,3,4-thiadiazoles: A new series of selective cyclooxygenase-2 inhibitorsA new series of cyclooxygenase-2 inhibitors with 2-amino--5-sulfanyl-1,3,4-thiadiazole as the central scaffold unit has been synthesized. The newly synthesized compounds were characterized by analytical and spectral methods. Compounds were screened for cyclooxygenase inhibitory activity by the colorimetric COX (ovine) inhibitor screening assay, anti-inflammatory activity by the carrageenean induced rat paw oedema test and analgesic activity by the tail flick method. Some compounds exhibited significant

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Suwanhom, Paptawan, Jirakrit Saetang, Pasarat Khongkow, Teerapat Nualnoi, Varomyalin Tipmanee, and Luelak Lomlim. "Synthesis, Biological Evaluation, and In Silico Studies of New Acetylcholinesterase Inhibitors Based on Quinoxaline Scaffold." Molecules 26, no. 16 (2021): 4895. http://dx.doi.org/10.3390/molecules26164895.

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A quinoxaline scaffold exhibits various bioactivities in pharmacotherapeutic interests. In this research, twelve quinoxaline derivatives were synthesized and evaluated as new acetylcholinesterase inhibitors. We found all compounds showed potent inhibitory activity against acetylcholinesterase (AChE) with IC50 values of 0.077 to 50.080 µM, along with promising predicted drug-likeness and blood–brain barrier (BBB) permeation. In addition, potent butyrylcholinesterase (BChE) inhibitory activity with IC50 values of 14.91 to 60.95 µM was observed in some compounds. Enzyme kinetic study revealed the

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7

Dong, Hang, Hao Yin, Chunlong Zhao, Jiangying Cao, Wenfang Xu, and Yingjie Zhang. "Design, Synthesis and Biological Evaluation of Novel Osimertinib-Based HDAC and EGFR Dual Inhibitors." Molecules 24, no. 13 (2019): 2407. http://dx.doi.org/10.3390/molecules24132407.

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Herein a novel series of histone deacetylases (HDACs) and epidermal growth factor receptor (EGFR) dual inhibitors were designed and synthesized based on the structure of the approved EGFR inhibitor osimertinib (AZD9291). Among them, four compounds 5D, 5E, 9D and 9E exhibited more potent total HDAC inhibition than the approved HDAC inhibitor SAHA. However, these compounds only showed moderate to low inhibitory potency towards EGFR with compounds 5E and 9E possessing IC50 values against EGFRWT and EGFRT790M in the micromolar range. 3-[4,5-dimethyl-2-thiazolyl]-2,5-diphenyl-2H-tetrazolium bromide

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da Silva, Edson Roberto, Júlio Abel Alfredo dos Santos Simone Come, Simone Brogi, et al. "Cinnamides Target Leishmania amazonensis Arginase Selectively." Molecules 25, no. 22 (2020): 5271. http://dx.doi.org/10.3390/molecules25225271.

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Caffeic acid and related natural compounds were previously described as Leishmania amazonensis arginase (L-ARG) inhibitors, and against the whole parasite in vitro. In this study, we tested cinnamides that were previously synthesized to target human arginase. The compound caffeic acid phenethyl amide (CAPA), a weak inhibitor of human arginase (IC50 = 60.3 ± 7.8 μM) was found to have 9-fold more potency against L-ARG (IC50 = 6.9 ± 0.7 μM). The other compounds that did not inhibit human arginase were characterized as L-ARG, showing an IC50 between 1.3–17.8 μM, and where the most active was compo

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Ommeh, Sheila, Eunice Nduati, Eddy Mberu, et al. "In Vitro Activities of 2,4-Diaminoquinazoline and 2,4-Diaminopteridine Derivatives against Plasmodium falciparum." Antimicrobial Agents and Chemotherapy 48, no. 10 (2004): 3711–14. http://dx.doi.org/10.1128/aac.48.10.3711-3714.2004.

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ABSTRACT The activities of 28 6-substituted 2,4-diaminoquinazolines, 2,4-diamino-5,6,7,8-tetrahydroquinazolines, and 2,4-diaminopteridines against Plasmodium falciparum were tested. The 50% inhibitory concentrations (IC50s) of six compounds were <50 nM, and the most potent compound was 2,4-diamino-5-chloro-6-[N-(2,5-dimethoxybenzyl)amino]quinazoline (compound 1), with an IC50 of 9 nM. The activity of compound 1 was potentiated by the dihydropteroate synthase inhibitor dapsone, an indication that these compounds are inhibitors of dihydrofolate reductase. Further studies are warranted to asse

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Bule, Mohammed Hussen, Roghaieh Esfandyari, Tadesse Bekele Tafesse, Mohsen Amini, Mohammad Ali Faramarzi та Mohammad Abdollahi. "Synthesis, Molecular Docking and α-Glucosidase Inhibitory Activity Study of 2,4,6-triaryl Pyrimidine Derivatives". Letters in Drug Design & Discovery 17, № 10 (2020): 1216–26. http://dx.doi.org/10.2174/1570180817666200103130536.

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Background: α-Glucosidase inhibitors hinder the carbohydrate digestion and play an important role in the treatment of diabetes mellitus. α-glucosidase inhibitors available on the market are acarbose, miglitol, and voglibose. However, the use of acarbose is diminishing due to related side effects like diarrhea, bloating and abdominal distension. Objectives: This study aimed to synthesize 2,4,6-triaryl pyrimidines derivatives, screen their α- glucosidase inhibitory activity, perform kinetic and molecular docking studies. Methods: A series of 2,4,6-triaryl pyrimidine derivatives were synthesized

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Park, Jun Hee, and Wan Kyunn Whang. "Bioassay-Guided Isolation of Anti-Alzheimer Active Components from the Aerial Parts of Hedyotis diffusa and Simultaneous Analysis for Marker Compounds." Molecules 25, no. 24 (2020): 5867. http://dx.doi.org/10.3390/molecules25245867.

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Previous studies have reported that Hedyotis diffusa Willdenow extract shows various biological activities on cerebropathia, such as neuroprotection and short-term memory enhancement. However, there has been a lack of studies on the inhibitory activity on neurodegenerative diseases such as Alzheimer’s disease (AD) through enzyme assays of H. diffusa. Therefore, H. diffusa extract and fractions were evaluated for their inhibitory effects through assays of enzymes related to AD, including acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), and β-site amyloid precursor protein cleaving

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Arita, Minetaro, Takaji Wakita, and Hiroyuki Shimizu. "Cellular kinase inhibitors that suppress enterovirus replication have a conserved target in viral protein 3A similar to that of enviroxime." Journal of General Virology 90, no. 8 (2009): 1869–79. http://dx.doi.org/10.1099/vir.0.012096-0.

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Previously, we identified a cellular kinase inhibitor, GW5074, that inhibits poliovirus (PV) and enterovirus 71 replication strongly, although its target has remained unknown. To identify the target of GW5074, we searched for cellular kinase inhibitors that have anti-enterovirus activity similar or related to that of GW5074. With this aim, we performed screenings to identify cellular kinase inhibitors that could inhibit PV replication cooperatively with GW5074 or synthetically in the absence of GW5074. We identified MEK1/2 inhibitors (SL327 and U0126), an EGFR inhibitor (AG1478) and a phosphat

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Fonseca, Nayara Cristina, Luana Faria da Cruz, Filipe da Silva Villela, et al. "Synthesis of a Sugar-Based Thiosemicarbazone Series and Structure-Activity Relationship versus the Parasite Cysteine Proteases Rhodesain, Cruzain, and Schistosoma mansoni Cathepsin B1." Antimicrobial Agents and Chemotherapy 59, no. 5 (2015): 2666–77. http://dx.doi.org/10.1128/aac.04601-14.

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ABSTRACTThe pressing need for better drugs against Chagas disease, African sleeping sickness, and schistosomiasis motivates the search for inhibitors of cruzain, rhodesain, andSchistosoma mansoniCB1 (SmCB1), the major cysteine proteases fromTrypanosoma cruzi,Trypanosoma brucei, andS. mansoni, respectively. Thiosemicarbazones and heterocyclic analogues have been shown to be both antitrypanocidal and inhibitory against parasite cysteine proteases. A series of compounds was synthesized and evaluated against cruzain, rhodesain, and SmCB1 through biochemical assays to determine their potency and st

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14

Yan, Hua, Tomoko Chiba Mizutani, Nobuhiko Nomura, et al. "A Novel Small Molecular Weight Compound with a Carbazole Structure That Demonstrates Potent Human Immunodeficiency Virus Type-1 Integrase Inhibitory Activity." Antiviral Chemistry and Chemotherapy 16, no. 6 (2005): 363–73. http://dx.doi.org/10.1177/095632020501600603.

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The integration of reverse transcribed proviral DNA into a host genome is an essential event in the human immunodeficiency virus type 1 (HIV-1) replication life cycle. Therefore, the viral enzyme integrase (IN), which plays a crucial role in the integration event, has been an attractive target of anti-retroviral drugs. Several IN inhibitory compounds have been reported previously, yet none has been successful in clinical use. To find a new, more successful IN inhibitor, we screened a diverse library of 12000 small molecular weight compounds randomly by in vitro strand-transfer assay. We identi

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15

Han, Chun, Jiahong Ren, Feng Su, et al. "Hybrids of Quinoline and Anilinopyrimidine: Novel EGFRT790M Inhibitors with Antiproliferative Activity against Non-Small Cell Lung Cancer Cell Lines." Anti-Cancer Agents in Medicinal Chemistry 20, no. 6 (2020): 724–33. http://dx.doi.org/10.2174/1871520620666200302113206.

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Background: The third-generation irreversible Epidermal Growth Factor Receptor (EGFR) Tyrosine Kinase Inhibitors (TKIs) inhibit the T790M mutation while sparing EGFRWT. However, the C797S point mutation confers resistance to existing irreversible EGFRT790M inhibitors. Objective: Novel EGFRT790M inhibitors were designed through hybridization of quinoline and anilinopyrimidine, and biologically evaluated their antiproliferative activity against Non-Small Cell Lung Cancer (NSCLC) cell lines. Methods: The target compounds 11a-h were synthesized and structurally characterized with 1H, 13C Nuclear M

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Scarpino, Bajusz, Proj, et al. "Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening." Molecules 24, no. 14 (2019): 2590. http://dx.doi.org/10.3390/molecules24142590.

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Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps was applied to a virtual library of over 104,000 compounds. Then, 32 virtual hits were selected, out of which five were experimentally confirmed. Biophysical and biochemical tests showed micromolar binding affinity and time-dependent inhibitory potency for two compounds. These results validate the computational protocol that allows the screening of

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Yoshimori, Atsushi, Enzo Kawasaki, Ryuta Murakami, and Chisato Kanai. "Discovery of Novel eEF2K Inhibitors Using HTS Fingerprint Generated from Predicted Profiling of Compound-Protein Interactions." Medicines 8, no. 5 (2021): 23. http://dx.doi.org/10.3390/medicines8050023.

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Background: Eukaryotic elongation factor 2 kinase (eEF2K) regulates the elongation stage of protein synthesis by phosphorylating eEF2, a process related to various diseases including cancer and cardiovascular and neurodegenerative diseases. In this study, we describe the identification of novel eEF2K inhibitors using high-throughput screening fingerprints (HTSFP) generated from predicted profiling of compound-protein interactions (CPIs). Methods: We utilized computationally generated HTSFPs referred to as chemical genomics-based fingerprint (CGBFP). Generally, HTSFPs are generated from multipl

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Baum, Ellen Z., Deborah A. Montenegro, Lisa Licata, et al. "Identification and Characterization of New Inhibitors of the Escherichia coli MurA Enzyme." Antimicrobial Agents and Chemotherapy 45, no. 11 (2001): 3182–88. http://dx.doi.org/10.1128/aac.45.11.3182-3188.2001.

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ABSTRACT The bacterial enzyme MurA catalyzes the transfer of enolpyruvate from phosphoenolpyruvate (PEP) to uridine diphospho-N-acetylglucosamine (UNAG), which is the first committed step of bacterial cell wall biosynthesis. From high-throughput screening of a chemical library, three novel inhibitors of the Escherichia coli MurA enzyme were identified: the cyclic disulfide RWJ-3981, the purine analog RWJ-140998, and the pyrazolopyrimidine RWJ-110192. When MurA was preincubated with inhibitor, followed by addition of UNAG and PEP, the 50% inhibitory concentrations (IC50s) were 0.2 to 0.9 μM, co

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Pantoom, Supansa, Ingrid R. Vetter, Heino Prinz, and Wipa Suginta. "Potent Family-18 Chitinase Inhibitors." Journal of Biological Chemistry 286, no. 27 (2011): 24312–23. http://dx.doi.org/10.1074/jbc.m110.183376.

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Six novel inhibitors of Vibrio harveyi chitinase A (VhChiA), a family-18 chitinase homolog, were identified by in vitro screening of a library of pharmacologically active compounds. Unlike the previously identified inhibitors that mimicked the reaction intermediates, crystallographic evidence from 14 VhChiA-inhibitor complexes showed that all of the inhibitor molecules occupied the outer part of the substrate-binding cleft at two hydrophobic areas. The interactions at the aglycone location are well defined and tightly associated with Trp-397 and Trp-275, whereas the interactions at the glycone

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Shi, Xiaozai, Shuo Qiu, Yingling Bao, Hanchi Chen, Yuele Lu, and Xiaolong Chen. "Screening and Application of Chitin Synthase Inhibitors." Processes 8, no. 9 (2020): 1029. http://dx.doi.org/10.3390/pr8091029.

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Chitin is an important part of the fungal cell wall, but is not found in plants and mammals, so chitin synthase (CHS) can be a green fungicide target. In this paper, 35 maleimide compounds were designed and synthesized as CHS inhibitors. All the screened compounds showed different degrees of CHS inhibitory activity and antifungal activity in vitro. In particular, the half–inhibitory concentration (IC50) value of compound 20 on CHS was 0.12 mM, and the inhibitory effect was better than that of the control polyoxin B (IC50 = 0.19 mM). At the same time, this compound also showed good antifungal a

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Han, Rong Y., Yu Ge, Ling Zhang, and Qing M. Wang. "Design and Biological Evaluation of Novel Imidazolyl Flavonoids as Potent and Selective Protein Tyrosine Phosphatase Inhibitors." Medicinal Chemistry 16, no. 4 (2020): 563–74. http://dx.doi.org/10.2174/1573406415666190430125547.

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Background: Protein tyrosine phosphatases 1B are considered to be a desirable validated target for therapeutic development of type II diabetes and obesity. Methods: A new series of imidazolyl flavonoids as potential protein tyrosine phosphatase inhibitors were synthesized and evaluated. Results: Bioactive results indicated that some synthesized compounds exhibited potent protein phosphatase 1B (PTP1B) inhibitory activities at the micromolar range. Especially, compound 8b showed the best inhibitory activity (IC50=1.0 µM) with 15-fold selectivity for PTP1B over the closely related T-cell protein

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Sellitepe, Hasan Erdinç, Jong Min Oh, İnci Selin Doğan та ін. "Synthesis of N′-(4-/3-/2-/Non-substituted benzylidene)-4-[(4-methylphenyl)sulfonyloxy] Benzohydrazides and Evaluation of Their Inhibitory Activities against Monoamine Oxidases and β-Secretase". Applied Sciences 11, № 13 (2021): 5830. http://dx.doi.org/10.3390/app11135830.

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Nineteen tosylated acyl hydrazone derivatives were synthesized, and their inhibitory activities against monoamine oxidases (MAOs), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and β-secretase (BACE-1) were evaluated. Compound 3o was the most potent inhibitor of MAO-A, with an IC50 value of 1.54 µM, followed by 3a (IC50 = 3.35 µM). A structural comparison with 3a indicated that the 3-F group in 3o increased its inhibitory activity against MAO-A. Compound 3s was the most potent inhibitor of MAO-B, with an IC50 value of 3.64 µM, followed by 3t (IC50 = 5.69 µM). The MAO-B inhibitory

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23

Austin, Christopher J. D., Michael Moir, Jan Kahlert, et al. "Carborane-Containing Hydroxyamidine Scaffolds as Novel Inhibitors of Indoleamine 2,3-Dioxygenase 1 (IDO1)." Australian Journal of Chemistry 68, no. 12 (2015): 1866. http://dx.doi.org/10.1071/ch15489.

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Two new carborane-containing hydroxyamidines were prepared as potential inhibitors of the indoleamine 2,3-dioxygenase 1 (IDO1) enzyme. One compound (3) displayed low micromolar (1.90 μM) inhibition of IDO1, with the related compound (4) displaying >5-fold lower inhibitory activity, i.e. subtle differences in structure between the two carborane compounds led to dramatic changes in inhibitor binding. In silico docking experiments unravel a possible molecular mechanism that is consistent with the observed difference in IDO1 binding for 3 and 4 and also for the phenyl bioisosteres 1 and 2.

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Hałdys, Katarzyna, Waldemar Goldeman, Natalia Anger-Góra, Joanna Rossowska, and Rafał Latajka. "Monosubstituted Acetophenone Thiosemicarbazones as Potent Inhibitors of Tyrosinase: Synthesis, Inhibitory Studies, and Molecular Docking." Pharmaceuticals 14, no. 1 (2021): 74. http://dx.doi.org/10.3390/ph14010074.

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A set of 12 monosubstituted acetophenone thiosemicarbazone derivatives (TSCs) were synthesized and their inhibitory properties toward tyrosinase activity were tested. Moreover, their ability to inhibit melanogenesis in the B16F10 murine melanoma cell line was studied. In order to investigate the nature of interactions between the enzyme and the inhibitors, molecular docking to the active site was performed. TSCs 5, 6, 8, and 9 revealed a half maximal inhibitory concentration (IC50) below 1 µM. Compound 6 turned out to be the most potent tyrosinase inhibitor. All investigated compounds showed r

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Liu, Xinyu, Shengjie Dong, Yuru Ma, Hu Xu, Hongxia Zhao та Qingzhi Gao. "N-(Sulfamoylbenzoyl)-L-proline Derivatives as Potential Non-β-lactam ESBL Inhibitors: Structure-Based Lead Identification, Medicinal Chemistry and Synergistic Antibacterial Activities". Medicinal Chemistry 15, № 2 (2019): 196–206. http://dx.doi.org/10.2174/1573406414666180816123232.

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Background: There is an urgent need to develop novel inhibitors against clinically widespread extended-spectrum β-lactamases (ESBLs) to meet the challenges of the ever-evolving threat of antibiotic resistances. Most existing ESBL inhibitors sharing a common chemical feature of β-lactam ring in their molecule, this structural characteristic makes them intrinsically susceptible to enzymatic breakdown by the resistance mechanisms employed by the bacteria. Objective: The aim of this study was to screen and discover novel lead compounds by using Lproline as initial scaffold to create a “non-sulfur,

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Sipos, Ádám, Eszter Szennyes, Nikolett Éva Hajnal, et al. "Dual-Target Compounds against Type 2 Diabetes Mellitus: Proof of Concept for Sodium Dependent Glucose Transporter (SGLT) and Glycogen Phosphorylase (GP) Inhibitors." Pharmaceuticals 14, no. 4 (2021): 364. http://dx.doi.org/10.3390/ph14040364.

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A current trend in the quest for new therapies for complex, multifactorial diseases, such as diabetes mellitus (DM), is to find dual or even multi-target inhibitors. In DM, the sodium dependent glucose cotransporter 2 (SGLT2) in the kidneys and the glycogen phosphorylase (GP) in the liver are validated targets. Several (β-D-glucopyranosylaryl)methyl (het)arene type compounds, called gliflozins, are marketed drugs that target SGLT2. For GP, low nanomolar glucose analogue inhibitors exist. The purpose of this study was to identify dual acting compounds which inhibit both SGLTs and GP. To this en

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Du, Fangyu, Qifan Zhou, Wenjiao Sun, et al. "5-Hydroxyindole-Based EZH2 Inhibitors Assembled via TCCA-Catalyzed Condensation and Nenitzescu Reactions." Molecules 25, no. 9 (2020): 2059. http://dx.doi.org/10.3390/molecules25092059.

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5-Hydroxyindole derivatives have various demonstrated biological activities. Herein, we used 5-hydroxyindole as a synthetic starting point for structural alterations in a combinatorial process to synthesize 22 different compounds with EZH2 inhibitor pharmacophores. A series of 5-hydroxyindole-derived compounds were screened inhibitory activities against K562 cells. According to molecular modeling and in vitro biological activity assays, the preliminary structure-activity relationship was summarized. Compound L–04 improved both the H3K27Me3 reduction and antiproliferation parameters (IC50 = 52.

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Juárez-Mercado, K. Eurídice, Fernando D. Prieto-Martínez, Norberto Sánchez-Cruz, Andrea Peña-Castillo, Diego Prada-Gracia, and José L. Medina-Franco. "Expanding the Structural Diversity of DNA Methyltransferase Inhibitors." Pharmaceuticals 14, no. 1 (2020): 17. http://dx.doi.org/10.3390/ph14010017.

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Inhibitors of DNA methyltransferases (DNMTs) are attractive compounds for epigenetic drug discovery. They are also chemical tools to understand the biochemistry of epigenetic processes. Herein, we report five distinct inhibitors of DNMT1 characterized in enzymatic inhibition assays that did not show activity with DNMT3B. It was concluded that the dietary component theaflavin is an inhibitor of DNMT1. Two additional novel inhibitors of DNMT1 are the approved drugs glyburide and panobinostat. The DNMT1 enzymatic inhibitory activity of panobinostat, a known pan inhibitor of histone deacetylases,

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Kalalinia, Fatemeh, Mohammad Jouya, Alireza K. Komachali, et al. "Design, Synthesis, and Biological Evaluation of New Azole Derivatives as Potent Aromatase Inhibitors with Potential Effects against Breast Cancer." Anti-Cancer Agents in Medicinal Chemistry 18, no. 7 (2018): 1016–24. http://dx.doi.org/10.2174/1871520618666180116105858.

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Purpose: Some aromatase inhibitors are FDA-approved agents as first-line therapy in the treatment of endocrine-responsive breast cancer. In this study, we aimed to develop new azole derivatives with higher specificity and potency. Methods: New aromatase inhibitors were designed by Molecular Operating Environment (MOE) software and synthesized in a one-step SN2 reaction. These compounds were characterized by melting point, 1H- and 13CNMR, elemental analysis and mass spectra. The in vitro and in vivo aromatase inhibition of these compounds was evaluated using the Estrone ELISA assay, and by meas

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Kirstgen, Michael, Simon Franz Müller, Kira Alessandra Alicia Theresa Lowjaga, et al. "Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening." Viruses 13, no. 8 (2021): 1489. http://dx.doi.org/10.3390/v13081489.

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The hepatic bile acid transporter Na+/taurocholate co-transporting polypeptide (NTCP) was identified in 2012 as the high-affinity hepatic receptor for the hepatitis B and D viruses (HBV/HDV). Since then, this carrier has emerged as promising drug target for HBV/HDV virus entry inhibitors, but the synthetic peptide Hepcludex® of high molecular weight is the only approved HDV entry inhibitor so far. The present study aimed to identify small molecules as novel NTCP inhibitors with anti-viral activity. A ligand-based bioinformatic approach was used to generate and validate appropriate pharmacophor

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Zhang, Jie-Huan, Madhusoodanan Mottamal, Hai-Shan Jin, et al. "Design, synthesis and evaluation of belinostat analogs as histone deacetylase inhibitors." Future Medicinal Chemistry 11, no. 21 (2019): 2765–78. http://dx.doi.org/10.4155/fmc-2018-0587.

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Aim: Histone deacetylase (HDAC) is an attractive target for antitumor therapy. Therefore, the development of novel HDAC inhibitors is warranted. Materials & methods: A series of HDAC inhibitors based on N-hydroxycinnamamide fragment was designed as the clinically used belinostat analog using amide as the connecting unit. All target compounds were evaluated for their in vitro HDAC inhibitory activities and some selected compounds were tested for their antiproliferative activities. Conclusion: Among them, compound 7e showed an IC50 value of 11.5 nM in inhibiting the HDAC in a pan-HDAC assay,

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Zheng, Yi-Chao, Long-Zhen Wang, Li-Jie Zhao, et al. "1,2,3-Triazole-Dithiocarbamate Hybrids, a Group of Novel Cell Active SIRT1 Inhibitors." Cellular Physiology and Biochemistry 38, no. 1 (2016): 185–93. http://dx.doi.org/10.1159/000438620.

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Background/Aims: Human SIRT1 is reported to be involved in tumorgenesis, mainly due to its modulating effect on p53 by deacetylation on lysine382. A large quantity of SIRT1 inhibitors was applied in chemotherapeutic study, but few of them were applied into clinical trials. Methods and Results: In the current study, a novel series of compounds with 1,4-bispiperazinecarbodithioic acid methyl esters scaffold were characterized to have inhibitory potency to SIRT1 by molecular docking and biochemical evaluation. Further cell level study revealed that one of the most potent SIRT1 inhibitors, compoun

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Kam, Caleb M., Amanda L. Tauber, Stephan M. Levonis, and Stephanie S. Schweiker. "Design, synthesis and evaluation of potential inhibitors for poly(ADP-ribose) polymerase members 1 and 14." Future Medicinal Chemistry 12, no. 24 (2020): 2179–90. http://dx.doi.org/10.4155/fmc-2020-0218.

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Poly(ADP-ribose) polymerase (PARP) members PARP1 and PARP14 belong to an 18-member superfamily of post-translational modifying enzymes. A library of 9 novel non-NAD analog amine compounds was designed, synthesized and evaluated for inhibitory activity against PARP1 and PARP14. Both in silico studies and in vitro assays identified compound 2 as a potential PARP1 inhibitor, inhibiting activity by 93 ± 2% (PARP14 inhibition: 0 ± 6%), and 7 as a potential PARP14 inhibitor, inhibiting activity by 91 ± 2% (PARP1 inhibition: 18 ± 4%), at 10-μm concentration. Key in silico interactions with TYR907 in

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Boucherit, Hanane, Abdelouahab Chikhi, Abderrahmane Bensegueni, Amina Merzoug, and Jean-Michel Bolla. "The Research of New Inhibitors of Bacterial Methionine Aminopeptidase by Structure Based Virtual Screening Approach of ZINC DATABASE and In Vitro Validation." Current Computer-Aided Drug Design 16, no. 4 (2020): 389–401. http://dx.doi.org/10.2174/1573409915666190617165643.

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Background: The great emergence of multi-resistant bacterial strains and the low renewal of antibiotics molecules are leading human and veterinary medicine to certain therapeutic impasses. Therefore, there is an urgent need to find new therapeutic alternatives including new molecules in the current treatments of infectious diseases. Methionine aminopeptidase (MetAP) is a promising target for developing new antibiotics because it is essential for bacterial survival. Objective: To screen for potential MetAP inhibitors by in silico virtual screening of the ZINC database and evaluate the best pote

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Herman, Bianka Edina, János Gardi, János Julesz, et al. "Steroidal ferrocenes as potential enzyme inhibitors of the estrogen biosynthesis." Biologia Futura 71, no. 3 (2020): 249–64. http://dx.doi.org/10.1007/s42977-020-00023-7.

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Abstract The potential inhibitory effect of diverse triazolyl-ferrocene steroids on key enzymes of the estrogen biosynthesis was investigated. Test compounds were synthesized via copper-catalyzed cycloaddition of steroidal azides and ferrocenyl-alkynes using our efficient methodology published previously. Inhibition of human aromatase, steroid sulfatase (STS) and 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) activities was investigated with in vitro radiosubstrate incubations. Some of the test compounds were found to be potent inhibitors of the STS. A compound bearing ferrocenyl side chai

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Bashir, Muhammad A., Kulsoom Javaid, Muniza Shaikh, Muhammad I. Choudhary та Hina Siddiqui. "Tyramine Derivatives as Potent Therapeutics for Type 2 Diabetes: Synthesis and In Vitro Inhibition of α-Glucosidase Enzyme". Medicinal Chemistry 16, № 8 (2020): 1124–35. http://dx.doi.org/10.2174/1573406416666200128114422.

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Background: Tyramine derivatives 3-16 were prepared and tested first time for their α- glucosidase (Sources: Saccharomyces cerevisiae) inhibitory activity by using an in vitro mechanismbased biochemical assay. All the compounds were found to be new, except compounds 3, 10-12 and 16. Objective: In continuation of our research to synthesize and identify potent inhibitors of α-glucosidase enzyme, we intended to synthesize new inhibitors of α-glucosidase enzyme with enhanced efficacy in order to provide the basis for the better treatment of the type-II diabetic. Methods: Tyramine (1) was allowed t

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Zawada, Kamil, Kamila Czarnecka, Małgorzata Girek, et al. "New hybrids of tacrine and indomethacin as multifunctional acetylcholinesterase inhibitors." Chemical Papers 75, no. 1 (2020): 249–64. http://dx.doi.org/10.1007/s11696-020-01295-y.

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AbstractA new series of hybrid compounds were designed, consisting of anti-AChE and BuChE activity components with an anti-inflammatory component. A series of 9-amino-1,2,3,4-tetrahydroacridine and indomethacin derivatives were synthesized. All compounds were created using alkyldiamine with different chain lengths as a linker. Various biological activities were evaluated, including inhibitory activity against AChE and BuChE. The tested compounds showed high inhibitory activities against cholinesterases. The IC50 values for all compounds ranging from 10 nM to 7 µM. The potency of inhibition was

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Han, Yoo Kyong, Ji Sun Lee, Seo Young Yang, Ki Yong Lee, and Young Ho Kim. "In Vitro and In Silico Studies of Soluble Epoxide Hydrolase Inhibitors from the Roots of Lycopus lucidus." Plants 10, no. 2 (2021): 356. http://dx.doi.org/10.3390/plants10020356.

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Soluble epoxide hydrolase (sEH) is an enzyme that is considered a potential therapeutic target in human cardiovascular disease. Triterpenes (1–4) and phenylpropanoids (5–10) were isolated from Lycopus lucidus to obtain sEH inhibitors through various chromatographic purificationtechniques. The isolated compounds were evaluated for their inhibitory activity against sEH, and methyl rosmarinate (7), martynoside (8), dimethyl lithospermate (9) and 9″ methyl lithospermate (10) showed remarkable inhibitory activity, with the IC50 values ranging from 10.6 ± 3.2 to 35.7 ± 2.1 µM. Kinetic analysis of th

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Ly, Thanh-Diep, Anika Kleine, Bastian Fischer, et al. "Identification of Putative Non-Substrate-Based XT-I Inhibitors by Natural Product Library Screening." Biomolecules 10, no. 10 (2020): 1467. http://dx.doi.org/10.3390/biom10101467.

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Fibroproliferative diseases are characterized by excessive accumulation of extracellular matrix (ECM) components leading to organ dysfunction. This process is characterized by an increase in myofibroblast content and enzyme activity of xylosyltransferase-I (XT-I), the initial enzyme in proteoglycan (PG) biosynthesis. Therefore, the inhibition of XT-I could be a promising treatment for fibrosis. We used a natural product-inspired compound library to identify non-substrate-based inhibitors of human XT-I by UPLC-MS/MS. We combined this cell-free approach with virtual and molecular biological anal

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Qureshi, Shahrukh, Ravina Khandelwal, Maddala Madhavi, et al. "A Multi-target Drug Designing for BTK, MMP9, Proteasome and TAK1 for the Clinical Treatment of Mantle Cell Lymphoma." Current Topics in Medicinal Chemistry 21, no. 9 (2021): 790–818. http://dx.doi.org/10.2174/1568026621666210119112336.

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Background: Mantle cell lymphoma (MCL) is a type of non-Hodgkin lymphoma characterized by the mutation and overexpression of the cyclin D1 protein by the reciprocal chromosomal translocation t(11;14)(q13:q32). Aim: The present study aims to identify potential inhibition of MMP9, Proteasome, BTK, and TAK1 and determine the most suitable and effective protein target for the MCL. Methodology: Nine known inhibitors for MMP9, 24 for proteasome, 15 for BTK and 14 for TAK1 were screened. SB-3CT (PubChem ID: 9883002), oprozomib (PubChem ID: 25067547), zanubrutinib (PubChem ID: 135565884) and TAK1 inhi

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Gäbler, Karoline, Catherine Rolvering, Valérie Palissot, Guy J. Berchem, Iris Behrmann, and Claude Haan. "Combined Inhibition of Janus and Aurora Kinase Effectively Suppresses Proliferation of JAK2 V617F-expressing Cells." Blood 118, no. 21 (2011): 2813. http://dx.doi.org/10.1182/blood.v118.21.2813.2813.

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Abstract Abstract 2813 Background: A somatic point mutation in the Janus kinase 2 gene (JAK2) leading to the expression of the JAK2 V617F mutant occurs with high frequency in myeloproliferative neoplasm (MPN) patients (>95 % in polycythemia vera (PV), >50 % in essential thrombocythemia (ET) and primary myelofibrosis (PMF)). It confers constitutive activity to the kinase and results in cytokine hypersensitivity and a proliferative advantage of hematopoietic progenitor cells. These findings suggest that inhibiting JAK2 V617F may be therapeutically beneficial. Several JAK2 inhibitors are cu

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Krulikas, Linas J., Ian M. McDonald, Benjamin Lee, et al. "Application of Integrated Drug Screening/Kinome Analysis to Identify Inhibitors of Gemcitabine-Resistant Pancreatic Cancer Cell Growth." SLAS DISCOVERY: Advancing the Science of Drug Discovery 23, no. 8 (2018): 850–61. http://dx.doi.org/10.1177/2472555218773045.

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Continuous exposure of a pancreatic cancer cell line MIA PaCa-2 (MiaS) to gemcitabine resulted in the formation of a gemcitabine-resistant subline (MiaR). In an effort to discover kinase inhibitors that inhibited MiaR growth, MiaR cells were exposed to kinase inhibitors (PKIS-1 library) in a 384-well screening format. Three compounds (UNC10112721A, UNC10112652A, and UNC10112793A) were identified that inhibited the growth of MiaR cells by more than 50% (at 50 nM). Two compounds (UNC10112721A and UNC10112652A) were classified as cyclin-dependent kinase (CDK) inhibitors, whereas UNC10112793A was

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Li, Kaiwen, Zean Li, Yiran Tao та ін. "Discovering novel P38α inhibitors for the treatment of prostate cancer through virtual screening methods". Future Medicinal Chemistry 11, № 24 (2019): 3125–37. http://dx.doi.org/10.4155/fmc-2019-0223.

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Aim: P38α plays a crucial role in the development of castration-resistant prostate cancer. Discovering novel inhibitors of P38α offers potential for the development of new anticancer drugs. Methods & results: Compounds from the Chemdiv and Enamine virtual libraries were filtered to construct the P38α inhibitor-like library. A total of 58 new P38α inhibitors were discovered via virtual screening; these included three compounds (compound 1, 5, 9) with kinase IC50 of below 10 μM. In vitro, these three compounds have the potential to suppress the viabilities of prostate cancer cell lines, howe

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Matutino Bastos, Tanira, Helena Mannochio Russo, Nilmar Silvio Moretti, et al. "Chemical Constituents of Anacardium occidentale as Inhibitors of Trypanosoma cruzi Sirtuins." Molecules 24, no. 7 (2019): 1299. http://dx.doi.org/10.3390/molecules24071299.

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Benznidazole and nifurtimox, the only drugs available for the treatment of Chagas disease, have limited efficacy and have been associated with severe adverse side effects. Thus, there is an urgent need to find new biotargets for the identification of novel bioactive compounds against the parasite and with low toxicity. Silent information regulator 2 (Sir2) enzymes, or sirtuins, have emerged as attractive targets for the development of novel antitrypanosomatid agents. In the present work, we evaluated the inhibitory effect of natural compounds isolated from cashew nut (Anacardium occidentale, L

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Kim, Tae Hyeon, Jin Kyu Kim, Young-Hee Kang, Jae-Yong Lee, Il Jun Kang, and Soon Sung Lim. "Aldose Reductase Inhibitory Activity of Compounds from Zea maysL." BioMed Research International 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/727143.

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Aldose reductase (AR) inhibitors have a considerable therapeutic potential against diabetes complications and do not increase the risk of hypoglycemia. Through bioassay-guided fractionation of an EtOH extract of the kernel from purple corn (Zea maysL.), 7 nonanthocyanin phenolic compounds (compound1–7) and 5 anthocyanins (compound8–12) were isolated. These compounds were investigated by rat lens aldose reductase (RLAR) inhibitory assays. Kinetic analyses of recombinant human aldose reductase (rhAR) were performed, and intracellular galactitol levels were measured. Hirsutrin, one of 12 isolated

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Gurkan-Alp, A. Selen, Mehmet Alp, Arzu Z. Karabay, Asli Koc, and Erdem Buyukbingol. "Synthesis of Some Benzimidazole-derived Molecules and their Effects on PARP-1 Activity and MDA-MB-231, MDA-MB-436, MDA-MB-468 Breast Cancer Cell Viability." Anti-Cancer Agents in Medicinal Chemistry 20, no. 14 (2020): 1728–38. http://dx.doi.org/10.2174/1871520620666200502001953.

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Background: Poly (ADP-ribosyl) polymerase-1 (PARP-1) inhibitors are compounds that are used to treat cancers, which are defective in DNA-repair and DNA Damage-Response (DDR) pathways. Objective: In this study, a series of potential PARP-1 inhibitor substituted (piperazine-1-carbonyl)phenyl)-1Hbenzo[ d]imidazole-4-carboxamide compounds were synthesised and tested for their PARP-1 inhibitory and anticancer activities. Methods: Compounds were tested by cell-free colorimetric PARP-1 activity and MTT assay in MDA-MB-231, MDA-MB-436, MDA-MB-468 breast cancer, and L929 fibroblast cell lines. Results:

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La, Jennifer, Catherine F. Latham, Ricky N. Tinetti, et al. "Identification of mechanistically distinct inhibitors of HIV-1 reverse transcriptase through fragment screening." Proceedings of the National Academy of Sciences 112, no. 22 (2015): 6979–84. http://dx.doi.org/10.1073/pnas.1423900112.

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Fragment-based screening methods can be used to discover novel active site or allosteric inhibitors for therapeutic intervention. Using saturation transfer difference (STD) NMR and in vitro activity assays, we have identified fragment-sized inhibitors of HIV-1 reverse transcriptase (RT) with distinct chemical scaffolds and mechanisms compared to nonnucleoside RT inhibitors (NNRTIs) and nucleoside/nucleotide RT inhibitors (NRTIs). Three compounds were found to inhibit RNA- and DNA-dependent DNA polymerase activity of HIV-1 RT in the micromolar range while retaining potency against RT variants c

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Biscussi, Brunella, Victoria Richmond, Carlos Javier Baier, Pau Arroyo Mañez, and Ana Paula Murray. "Design and Microwave-Assisted Synthesis of Aza-Resveratrol Analogs with Potent Cholinesterase Inhibition." CNS & Neurological Disorders - Drug Targets 19, no. 8 (2020): 630–41. http://dx.doi.org/10.2174/1871527319666200905121536.

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Background: Currently approved Alzheimer’s disease medications mainly comprise acetylcholinesterase inhibitors. Many of these inhibitors are either natural compounds or synthetic molecules inspired in natural compounds. Hybrid molecules that can interact with different target sites of the enzyme could lead to the discovery of effective multitarget drugs. Objective: To design, synthesize, and evaluate a series of new aza-resveratrol analogs as in vitro acetyl- and butyrylcholinesterase inhibitors. Methods: The synthesis is achieved by a simple and efficient microwave-assisted method, from comme

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Manandhar, Surya P., Emily R. Hildebrandt, and Walter K. Schmidt. "Small-Molecule Inhibitors of the Rce1p CaaX Protease." Journal of Biomolecular Screening 12, no. 7 (2007): 983–93. http://dx.doi.org/10.1177/1087057107307226.

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The Rce1p protease is required for the maturation of the Ras GTPase and certain other isoprenylated proteins and is considered a chemotherapeutic target. To identify new small-molecule inhibitors of Rce1p, the authors screened the National Cancer Institute Diversity Set compound library using in vitro assays to monitor the proteolytic processing of peptides derived from Ras and the yeast a-factor mating pheromone. Of 46 inhibitors initially identified with a Ras-based assay, only 9 were effective in the pheromone-based assay. The IC50 values of these 9 compounds were in the low micromolar rang

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Cruz-Migoni, Abimael, Peter Canning, Camilo E. Quevedo, et al. "Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds." Proceedings of the National Academy of Sciences 116, no. 7 (2019): 2545–50. http://dx.doi.org/10.1073/pnas.1811360116.

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The RAS gene family is frequently mutated in human cancers, and the quest for compounds that bind to mutant RAS remains a major goal, as it also does for inhibitors of protein–protein interactions. We have refined crystallization conditions for KRAS169Q61H-yielding crystals suitable for soaking with compounds and exploited this to assess new RAS-binding compounds selected by screening a protein–protein interaction-focused compound library using surface plasmon resonance. Two compounds, referred to as PPIN-1 and PPIN-2, with related structures from 30 initial RAS binders showed binding to a poc

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