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Journal articles on the topic 'Small inhibitory compounds'

Author: Grafiati

Published: 15 June 2024

Last updated: 31 July 2025

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1

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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Alvarez-Gonzalez, Juan Antonio, Robert Maul, Rahul M. Kohli, and Patricia J. Gearhart. "Small molecule inhibitors of Activation-Induced Deaminase." Journal of Immunology 200, no. 1_Supplement (2018): 48.18. http://dx.doi.org/10.4049/jimmunol.200.supp.48.18.

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Abstract Activation-Induced Deaminase (AID) is a cytosine deaminase that converts cytosine into uracil in DNA, which initiates a cascade of mutagenic DNA repair to introduce point mutations and double-strand breaks. Specific targeting of AID to the immunoglobulin heavy chain locus promotes somatic hypermutation in antibody variable genes for affinity maturation, and breaks in switch regions for class switch recombination (CSR). However, mis-targeting of AID to other loci could initiate tumor development and lead to greater drug resistance among cancer cells when continually expressed. To ident

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3

Asai, Takashi, Tsutomu Takeuchi, Jeff Diffenderfer, and L. David Sibley. "Identification of Small-Molecule Inhibitors of Nucleoside Triphosphate Hydrolase in Toxoplasma gondii." Antimicrobial Agents and Chemotherapy 46, no. 8 (2002): 2393–99. http://dx.doi.org/10.1128/aac.46.8.2393-2399.2002.

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ABSTRACT Approximately 150,000 small-molecule compounds were tested by a robotic screening assay for their ability to inhibit nucleoside triphosphate hydrolase (NTPase), a novel enzyme of the tachyzoite form of Toxoplasma gondii. Five unrelated species of compounds were found to inhibit the activities of both NTPase isoforms (NTPase isoform I [NTPase-I] and NTPase-II). The 50% inhibitory concentrations (IC50s) ranged from 0.1 to 20 μM, and in general, the IC50s were similar for both NTPase isoforms. However, the activity of NTPase-I was 20 times more sensitive than the activity of NTPase-II to

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4

Patkar, Chinmay G., Martha Larsen, Michael Owston, Janet L. Smith, and Richard J. Kuhn. "Identification of Inhibitors of Yellow Fever Virus Replication Using a Replicon-Based High-Throughput Assay." Antimicrobial Agents and Chemotherapy 53, no. 10 (2009): 4103–14. http://dx.doi.org/10.1128/aac.00074-09.

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ABSTRACT Flaviviruses cause severe disease in humans and are a public health priority worldwide. However, no effective therapies or drugs are commercially available yet. Several flavivirus replicon-based assays amenable to high-throughput screening of inhibitors have been reported recently. We developed and performed a replicon-based high-throughput assay for screening small-molecule inhibitors of yellow fever virus (YFV) replication. This assay utilized packaged pseudoinfectious particles containing a YFV replicon that expresses Renilla luciferase in a replication-dependent manner. Several sm

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5

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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Shen, Hao, Shiqi Liu, Limin Shang, et al. "Discovery of Small-Molecule Inhibitors Against Norovirus 3CLpro Using Structure-Based Virtual Screening and FlipGFP Assay." Viruses 17, no. 6 (2025): 814. https://doi.org/10.3390/v17060814.

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Norovirus, a major cause of acute gastroenteritis, possesses a single-stranded positive-sense RNA genome. The viral 3C-like cysteine protease (3CLpro) plays a critical role in processing the viral polyprotein into mature non-structural proteins, a step essential for viral replication. Targeting 3CLpro has emerged as a promising strategy for developing small-molecule inhibitors against Norovirus. In this study, we employed a combination of virtual screening and the FlipGFP assay to identify potential inhibitors targeting the 3CLpro of Norovirus genotype GII.4. A library of approximately 58,800

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7

Abramić, Marija, and Dejan Agić. "Survey of Dipeptidyl Peptidase III Inhibitors: From Small Molecules of Microbial or Synthetic Origin to Aprotinin." Molecules 27, no. 9 (2022): 3006. http://dx.doi.org/10.3390/molecules27093006.

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Dipeptidyl peptidase III (DPP III) was originally thought to be a housekeeping enzyme that contributes to intracellular peptide catabolism. More specific roles for this cytosolic metallopeptidase, in the renin-angiotensin system and oxidative stress regulation, were confirmed, or recognized, only recently. To prove indicated (patho)physiological functions of DPP III in cancer progression, cataract formation and endogenous pain modulation, or to reveal new ones, selective and potent inhibitors are needed. This review encompasses natural and synthetic compounds with experimentally proven inhibit

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8

Noueiry, Amine O., Paul D. Olivo, Urszula Slomczynska, et al. "Identification of Novel Small-Molecule Inhibitors of West Nile Virus Infection." Journal of Virology 81, no. 21 (2007): 11992–2004. http://dx.doi.org/10.1128/jvi.01358-07.

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ABSTRACT West Nile virus (WNV) has spread throughout the United States and Canada and now annually causes a clinical spectrum of human disease ranging from a self-limiting acute febrile illness to acute flaccid paralysis and lethal encephalitis. No therapy or vaccine is currently approved for use in humans. Using high-throughput screening assays that included a luciferase expressing WNV subgenomic replicon and an NS1 capture enzyme-linked immunosorbent assay, we evaluated a chemical library of over 80,000 compounds for their capacity to inhibit WNV replication. We identified 10 compounds with

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9

Lefas, Georgia, and George Chaconas. "High-Throughput Screening Identifies Three Inhibitor Classes of the Telomere Resolvase from the Lyme Disease Spirochete." Antimicrobial Agents and Chemotherapy 53, no. 10 (2009): 4441–49. http://dx.doi.org/10.1128/aac.00529-09.

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ABSTRACT Lyme disease, the most common vector-borne zoonosis in North America, is caused by the spirochetal pathogen Borrelia burgdorferi. The telomere resolvase encoded by this organism (ResT) promotes the formation of covalently closed hairpin ends on the linear DNA molecules of B. burgdorferi through a two-step transesterification. ResT is essential for survival and is therefore an attractive target for the development of highly specific antiborrelial drugs. To identify ResT inhibitors, a novel fluorescence-based high-throughput assay was developed and used to screen a library of 27,520 sma

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10

Ercan-Fang, Nacide, Miriam R. Taylor, Judith L. Treadway, et al. "Endogenous effectors of human liver glycogen phosphorylase modulate effects of indole-site inhibitors." American Journal of Physiology-Endocrinology and Metabolism 289, no. 3 (2005): E366—E372. http://dx.doi.org/10.1152/ajpendo.00264.2004.

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Phosphorylase is regulated by a number of small-molecular-weight effectors that bind to three sites on the enzyme. Recently, a fourth site referred to as the indole-inhibitor site has been identified. Synthetic compounds bind to the site and inhibit activity. However, the effects of these compounds in the presence of other endogenous effectors are unknown. We have determined the effects of four indole derivative glycogen phosphorylase inhibitors (GPI) on recombinant human liver glycogen phosphorylase a activity. The GPIs tested were all potent inhibitors. However, the endogenous inhibitors (gl

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11

Yoo, Jihye, Darong Kim, Jiyoung Park, Young-Kook Kim, Hea-Young Park Choo та Hyun Ae Woo. "Novel Small Molecule Inhibitors Targeting the IL-6/STAT3 Pathway or IL-1β". Molecules 27, № 9 (2022): 2696. http://dx.doi.org/10.3390/molecules27092696.

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Development of small molecules that inhibit inflammatory cytokines is a desirable strategy for the treatment of inflammatory diseases such as rheumatoid arthritis (RA). Following up a previous study, we synthesized 10 novel compounds with a 2,5-diaminobenzoxazole moiety and evaluated their biological activities. Among them, compound 3e showed potent inhibitory activity on Interleukin 6 (IL-6)/Signal Transducer and Activator of Transcription 3 (STAT3) signaling inhibition (71.5%), and 3a showed excellent inhibitory activity on Interleukin 1 (IL-1β) (92.1%). To test in vivo anti-inflammatory act

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Gong, Mengdie, Mingyan Tu, Hongxia Sun, et al. "Design, Synthesis, and Structure–Activity Relationship Study of Potent MAPK11 Inhibitors." Molecules 27, no. 1 (2021): 203. http://dx.doi.org/10.3390/molecules27010203.

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Huntington’s disease (HD) is a rare single-gene neurodegenerative disease, which can only be treated symptomatically. Currently, there are no approved drugs for HD on the market. Studies have found that MAPK11 can serve as a potential therapeutic target for HD. Regrettably, no MAPK11 small molecule inhibitors have been approved at present. This paper presents three series of compounds that were designed and synthesized based on the structure of skepinone-L, a known MAPK14 inhibitor. Among the synthesized compounds, 13a and 13b, with IC50 values of 6.40 nM and 4.20 nM, respectively, displayed t

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Ramesh, Priyanka, and Shanthi Veerappapillai. "Designing Novel Compounds for the Treatment and Management of RET-Positive Non-Small Cell Lung Cancer—Fragment Based Drug Design Strategy." Molecules 27, no. 5 (2022): 1590. http://dx.doi.org/10.3390/molecules27051590.

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Rearranged during transfection (RET) is an oncogenic driver receptor that is overexpressed in several cancer types, including non-small cell lung cancer. To date, only multiple kinase inhibitors are widely used to treat RET-positive cancer patients. These inhibitors exhibit high toxicity, less efficacy, and specificity against RET. The development of drug-resistant mutations in RET protein further deteriorates this situation. Hence, in the present study, we aimed to design novel drug-like compounds using a fragment-based drug designing strategy to overcome these issues. About 18 known inhibito

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14

Flaumenhaft, Robert, Lynn VerPlank, James R. Dilks, et al. "A Chemical Genetic Analysis of Platelet Activation." Blood 114, no. 22 (2009): 4009. http://dx.doi.org/10.1182/blood.v114.22.4009.4009.

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Abstract Abstract 4009 Poster Board III-945 Platelets are anucleate cells that are not amenable to traditional forward genetic analysis. In collaboration with the Broad Institute Probe Development Center, we have performed a chemical genetic analysis of platelet activation. Chemical genetics involves exposure of cells to a library of small molecules, identification of compounds that produce a phenotype of interest, and determination of the target of these small molecules. We have used an assay designed both to identify allosteric inhibitors of Protease Activated Receptor-1 (PAR1) and to find i

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Tian, Tao, Guo-Ying Chen, Hao Zhang та Feng-Qing Yang. "Personal Glucose Meter for α-Glucosidase Inhibitor Screening Based on the Hydrolysis of Maltose". Molecules 26, № 15 (2021): 4638. http://dx.doi.org/10.3390/molecules26154638.

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As a key enzyme regulating postprandial blood glucose, α-Glucosidase is considered to be an effective target for the treatment of diabetes mellitus. In this study, a simple, rapid, and effective method for enzyme inhibitors screening assay was established based on α-glucosidase catalyzes reactions in a personal glucose meter (PGM). α-glucosidase catalyzes the hydrolysis of maltose to produce glucose, which triggers the reduction of ferricyanide (K3[Fe(CN)6]) to ferrocyanide (K4[Fe(CN)6]) and generates the PGM detectable signals. When the α-glucosidase inhibitor (such as acarbose) is added, the

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16

Denner, Toni C., Niels V. Heise, Ahmed Al-Harrasi, and René Csuk. "Synthesis and Enzymatic Evaluation of a Small Library of Substituted Phenylsulfonamido-Alkyl Sulfamates towards Carbonic Anhydrase II." Molecules 29, no. 13 (2024): 3015. http://dx.doi.org/10.3390/molecules29133015.

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A small library of 79 substituted phenylsulfonamidoalkyl sulfamates, 1b–79b, was synthesized starting from arylsulfonyl chlorides and amino alcohols with different numbers of methylene groups between the hydroxyl and amino moieties yielding intermediates 1a–79a, followed by the reaction of the latter with sulfamoyl chloride. All compounds were screened for their inhibitory activity on bovine carbonic anhydrase II. Compounds 1a–79a showed no inhibition of the enzyme, in contrast to sulfamates 1b–79b. Thus, the inhibitory potential of compounds 1b–79b towards this enzyme depends on the substitue

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Choi, Ryan, Mowei Zhou, Roger Shek, et al. "High-throughput screening of the ReFRAME, Pandemic Box, and COVID Box drug repurposing libraries against SARS-CoV-2 nsp15 endoribonuclease to identify small-molecule inhibitors of viral activity." PLOS ONE 16, no. 4 (2021): e0250019. http://dx.doi.org/10.1371/journal.pone.0250019.

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SARS-CoV-2 has caused a global pandemic, and has taken over 1.7 million lives as of mid-December, 2020. Although great progress has been made in the development of effective countermeasures, with several pharmaceutical companies approved or poised to deliver vaccines to market, there is still an unmet need of essential antiviral drugs with therapeutic impact for the treatment of moderate-to-severe COVID-19. Towards this goal, a high-throughput assay was used to screen SARS-CoV-2 nsp15 uracil-dependent endonuclease (endoU) function against 13 thousand compounds from drug and lead repurposing co

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Ruseva, Nina, Hristina Sbirkova-Dimitrova, Mariyana Atanasova, et al. "Synthesis and DNase I Inhibitory Properties of New Squaramides." Molecules 28, no. 2 (2023): 538. http://dx.doi.org/10.3390/molecules28020538.

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Three new monosquaramides (3a–c) were synthesized, characterized by IR, NMR and X-ray, and evaluated for inhibitory activity against deoxyribonuclease I (DNase I) and xanthine oxidase (XO) in vitro. The target compounds inhibited DNase I with IC50 values below 100 μM, being at the same time more potent DNase I inhibitors than crystal violet, used as a positive control. 3-Ethoxy-4-((1-(pyridin-3-yl)propan-2-yl)amino)cyclobut-3-ene-1,2-dione (3c) stood out as the most potent compound, exhibiting a slightly better IC50 value (48.04 ± 7.98 μM) compared to the other two compounds. In order to analy

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Huang, Yuting, Zhaoxing Li, Yuan Ma, et al. "Screening for Active Compounds of Acorus calamus against SARS-CoV-2 Viral Protease and Mechanism Prediction." Pharmaceuticals 17, no. 3 (2024): 325. http://dx.doi.org/10.3390/ph17030325.

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COVID-19, caused by SARS-CoV-2, has emerged as the most destructive emerging infectious disease of the 21st century. Vaccination is an effective method to combat viral diseases. However, due to the constant mutation of the virus, new variants may weaken the efficacy of vaccines. In the current field of new coronavirus research, viral protease inhibitors have emerged as a highly regarded therapeutic strategy. Nevertheless, existing viral protease inhibitors do not fully meet the therapeutic needs. Therefore, this paper turned to traditional Chinese medicine to explore new active compounds. This

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Moi, Davide, Alessandro Deplano, Andrea Angeli, Gianfranco Balboni, Claudiu T. Supuran, and Valentina Onnis. "Synthesis of Sulfonamides Incorporating Piperidinyl-Hydrazidoureido and Piperidinyl-Hydrazidothioureido Moieties and Their Carbonic Anhydrase I, II, IX and XII Inhibitory Activity." Molecules 27, no. 17 (2022): 5370. http://dx.doi.org/10.3390/molecules27175370.

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Here we report a small library of hydrazinocarbonyl-ureido and thioureido benzenesulfonamide derivatives, designed and synthesized as potent and selective human carbonic anhydrase inhibitors (hCAIs). The synthesized compounds were evaluated against isoforms hCA I, II, IX and XII using acetazolamide (AAZ) as standard inhibitor. Several urea and thiourea derivatives showed inhibitory activity at low nanomolar levels with selectivity against the cytosolic hCA II isoform, as well as the transmembrane, tumor-associated enzymes hCA IX and XII. The thiourea derivatives showed enhanced potency as comp

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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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Gao, Yinghong, Stephen P. Davies, Martin Augustin, et al. "A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery." Biochemical Journal 451, no. 2 (2013): 313–28. http://dx.doi.org/10.1042/bj20121418.

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Despite the development of a number of efficacious kinase inhibitors, the strategies for rational design of these compounds have been limited by target promiscuity. In an effort to better understand the nature of kinase inhibition across the kinome, especially as it relates to off-target effects, we screened a well-defined collection of kinase inhibitors using biochemical assays for inhibitory activity against 234 active human kinases and kinase complexes, representing all branches of the kinome tree. For our study we employed 158 small molecules initially identified in the literature as poten

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Sato, Yoshiaki, Ikuo Kashiwakura, Masaru Yamaguchi, et al. "Discovery of a Novel Small-molecule Interleukin-6 Inhibitor Through Virtual Screening Using Artificial Intelligence." Medicinal Chemistry 18, no. 6 (2022): 694–700. http://dx.doi.org/10.2174/1573406418666211116144243.

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Background: Interleukin-6 (IL-6) is a multifunctional cytokine involved in various cell functions and diseases. Thus far, several IL-6 inhibitors, such as humanized monoclonal antibody have been used to block excessive IL-6 signaling causing autoimmune and inflammatory diseases. However, anti-IL-6 and anti-IL-6 receptor monoclonal antibodies have some clinical disadvantages, such as a high cost, unfavorable injection route, and tendency to mask infectious diseases. While a small-molecule IL-6 inhibitor would help mitigate these issues, none are currently available. Objective: The present study

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Gastalho, Carlos M., Ana M. Sena, Óscar López, et al. "Assessing the Potential of 1,2,3-Triazole-Dihydropyrimidinone Hybrids Against Cholinesterases: In Silico, In Vitro, and In Vivo Studies." International Journal of Molecular Sciences 25, no. 20 (2024): 11153. http://dx.doi.org/10.3390/ijms252011153.

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Combining the pharmacological properties of the 1,2,3-triazole and dihydropyrimidinone classes of compounds, two small families of mono- and di(1,2,3-triazole)-dihydropyrimidinone hybrids, A and B, were previously synthesized. The main objective of this work was to investigate the potential anti-Alzheimer effects of these hybrids. The inhibitory activities of cholinesterases (AChE and BuChE), antioxidant activity, and the inhibitory mechanism through in silico (molecular docking) and in solution (STD-NMR) experiments were evaluated. The 1,2,3-triazole-dihydropyrimidinone hybrids (A and B) show

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Ramshini, Hassan, Reza Tayebee, Alessandra Bigi, Francesco Bemporad, Cristina Cecchi, and Fabrizio Chiti. "Identification of Novel 1,3,5-Triphenylbenzene Derivative Compounds as Inhibitors of Hen Lysozyme Amyloid Fibril Formation." International Journal of Molecular Sciences 20, no. 22 (2019): 5558. http://dx.doi.org/10.3390/ijms20225558.

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Deposition of soluble proteins as insoluble amyloid fibrils is associated with a number of pathological states. There is a growing interest in the identification of small molecules that can prevent proteins from undergoing amyloid fibril formation. In the present study, a series of small aromatic compounds with different substitutions of 1,3,5-triphenylbenzene have been synthesized and their possible effects on amyloid fibril formation by hen egg white lysozyme (HEWL), a model protein for amyloid formation, and of their resulting toxicity were examined. The inhibitory effect of the compounds a

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Paiboonrungruang, chorlada. "Abstract 6237: Small molecule screen identifies pyrimethamine as an inhibitor of NRF2-driven esophageal hyperplasia." Cancer Research 83, no. 7_Supplement (2023): 6237. http://dx.doi.org/10.1158/1538-7445.am2023-6237.

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Abstract Objective: NRF2 is a master transcription factor that regulates the stress response. NRF2 is frequently mutated and activated in human esophageal squamous cell carcinoma (ESCC), which drives resistance to chemotherapy and radiation therapy. Therefore, a great need exists for NRF2 inhibitors for targeted therapy of NRF2high ESCC. Design: We performed high-throughput screening of two compound libraries from which hit compounds were further validated in human ESCC cells and a genetically modified mouse model. Mechanism of action of one compound was explored by biochemical assays. Results

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Akinsulure, Simbo T., Oluwadamilola P. Alao, and Damilola S. Bodun. "Computational Screening of Phytochemicals from Trigonella foenum-graecum as Potential Inhibitor of Alpha-Amylase and Maltase-Glucoamylase in Treatment of Type 2 Diabetes." International Journal of Biochemistry Research & Review 33, no. 6 (2024): 196–206. http://dx.doi.org/10.9734/ijbcrr/2024/v33i6902.

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Introduction: Diabetes mellitus is a major illness suffered by several individuals, a metabolic dysfunction of glucose that leads to life-threatening complications. Type 2 diabetes is a combination of insulin action resistance, insufficient insulin production, and excessive glucagon secretion. Aim: Numerous medications have been developed to manage diabetes mellitus by inhibiting various glucose metabolism enzymes and transporter proteins. However, the several adverse effects and high cost of treatment cannot be ignored. Thus, discovering and designing a small-molecule inhibitor with minimal s

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Al-Sanea, Mohammad M. "Synthesis and biological evaluation of small molecule modulators of CDK8/Cyclin C complex with phenylaminoquinoline scaffold." PeerJ 8 (March 13, 2020): e8649. http://dx.doi.org/10.7717/peerj.8649.

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Background CDK8/CycC complex has kinase activity towards the carboxyterminal domain of RNA polymerase II, and contributes to the regulation of transcription via association with the mediator complex. Different human malignancies, mainly colorectal and gastric cancers, were produced as a result of overexpression of CDK8/CycC in the mediator complex. Therefore, CDK8/CycC complex represents as a cancer oncogene and it has become a potential target for developing CDK8/CycC modulators. Methods A series of nine 4-phenylaminoquinoline scaffold-based compounds 5a-i was synthesized, and biologically ev

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Jiang, Suping, Sean T. Prigge, Lan Wei, et al. "New Class of Small Nonpeptidyl Compounds BlocksPlasmodium falciparum Development In Vitro by Inhibiting Plasmepsins." Antimicrobial Agents and Chemotherapy 45, no. 9 (2001): 2577–84. http://dx.doi.org/10.1128/aac.45.9.2577-2584.2001.

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ABSTRACT Malarial parasites rely on aspartic proteases called plasmepsins to digest hemoglobin during the intraerythrocytic stage. Plasmepsins fromPlasmodium falciparum and Plasmodium vivax have been cloned and expressed for a variety of structural and enzymatic studies. Recombinant plasmepsins possess kinetic similarity to the native enzymes, indicating their suitability for target-based antimalarial drug development. We developed an automated assay of P. falciparum plasmepsin II andP. vivax plasmepsin to quickly screen compounds in the Walter Reed chemical database. A low-molecular-mass (346

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Minhas, Richa, and Yogita Bansal. "iNOS inhibitors: Benzimidazole-coumarin derivatives to combat inflammation." European Journal of Chemistry 13, no. 3 (2022): 307–18. http://dx.doi.org/10.5155/eurjchem.13.3.307-318.2282.

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Inducible nitric oxide synthase (iNOS) plays an important role in the inflammatory processes via accelerating the production of nitric oxide (NO). The efforts to develop small molecules as selective inhibitors of iNOS are being reported across the globe. The current study explores varied benzimidazole-coumarin derivatives as anti-iNOS agents. Literature survey suggests 2-aminobenzimidazole, coumarin nucleus, and 4-atom linker as important structural components for iNOS inhibition. Target compounds were designed and synthesized by coupling 2-aminobenzimidazole with (un)substituted coumarin thro

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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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Lempicki, Camille, Julian Milosavljevic, Christian Laggner, et al. "Discovery of a Small Molecule with an Inhibitory Role for RAB11." International Journal of Molecular Sciences 25, no. 23 (2024): 13224. https://doi.org/10.3390/ijms252313224.

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RAB11, a pivotal RabGTPase, regulates essential cellular processes such as endocytic recycling, exocytosis, and autophagy. The protein was implicated in various human diseases, including cancer, neurodegenerative disorders, viral infections, and podocytopathies. However, a small-molecular inhibitor is lacking. The complexity and workload associated with potential assays make conducting large-scale screening for RAB11 challenging. We employed a tiered approach for drug discovery, utilizing deep learning-based computational screening to preselect compounds targeting a specific pocket of RAB11 pr

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Zhao, Hongchuan, Pu Sun, Wei Guo, et al. "Discovery of Indoleamine 2,3-Dioxygenase 1 (IDO-1) Inhibitors Based on Ortho-Naphthaquinone-Containing Natural Product." Molecules 24, no. 6 (2019): 1059. http://dx.doi.org/10.3390/molecules24061059.

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There is great interest in developing small molecules agents capable of reversing tumor immune escape to restore the body’s immune system. As an immunosuppressive enzyme, indoleamine 2,3-dioxygenase 1 (IDO-1) is considered a promising target for oncology immunotherapy. Currently, none of IDO-1 inhibitors have been launched for clinical practice yet. Thus, the discovery of new IDO-1 inhibitors is still in great demand. Herein, a series of diverse ortho-naphthaquinone containing natural product derivatives were synthesized as novel IDO-1 inhibitors. Among them, 1-ene-3-ketone-17-hydroxyl derivat

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Gonchar, A. V., K. V. Furs, A. V. Tuzikov, and A. M. Andrianov. "Generative adversarial neural network with graph embeddings for de novo designing small-molecule inhibitors against Mycobacterium tuberculosis KasA enzyme." Doklady of the National Academy of Sciences of Belarus 69, no. 1 (2025): 13–22. https://doi.org/10.29235/1561-8323-2025-69-1-13-22.

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A generative semi-supervised adversarial neural network trained on graph embeddings was developed for de novo design of potential inhibitors against beta-ketoacyl-[acyl-carrier protein] synthase I (KasA), an enzyme critically important for biosynthesis of mycolic acids of the Mycobacterium tuberculosis cell wall. The designed model was trained and tested on a set of compounds from a virtual library of small molecules containing structural elements capable of selective interactions with the therapeutic target. Using the developed neural network, 3,637 compounds were de novo designed, followed b

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Chattopadhyay, Shrikanta, Alison L. Stewart, Siddhartha Mukherjee, et al. "Niche-Based Screening Identifies Novel Small Molecules That Overcome Stromal Effects in Multiple Myeloma." Blood 120, no. 21 (2012): 571. http://dx.doi.org/10.1182/blood.v120.21.571.571.

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Abstract Abstract 571 Despite advances in the treatment of multiple myeloma (MM), this disease remains incurable and novel therapeutic strategies are urgently needed. Ideal strategies would overcome resistance factors from the bone-marrow microenvironment (niche) since a variety of inhibitors are rendered less effective by bone-marrow stromal cells (BMSCs) of the MM niche (McMillin et al., Nat Med. 2010 Apr;16(4):483–9). Drug discovery often entails a target-based approach but identifying targets in MM is challenging because of its complex genome and multiple niche interactions. We used a chem

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Kollár, Levente, Martina Gobec, Matic Proj, et al. "Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads." Cells 10, no. 12 (2021): 3431. http://dx.doi.org/10.3390/cells10123431.

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Constitutive- and immunoproteasomes are part of the ubiquitin–proteasome system (UPS), which is responsible for the protein homeostasis. Selective inhibition of the immunoproteasome offers opportunities for the treatment of numerous diseases, including inflammation, autoimmune diseases, and hematologic malignancies. Although several inhibitors have been reported, selective nonpeptidic inhibitors are sparse. Here, we describe two series of compounds that target both proteasomes. First, benzoxazole-2-carbonitriles as fragment-sized covalent immunoproteasome inhibitors are reported. Systematic su

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VENÄLÄINEN, Jarkko I., Risto O. JUVONEN, J. Arturo GARCIA-HORSMAN, et al. "Slow-binding inhibitors of prolyl oligopeptidase with different functional groups at the P1 site." Biochemical Journal 382, no. 3 (2004): 1003–8. http://dx.doi.org/10.1042/bj20040992.

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POP (prolyl oligopeptidase) specifically hydrolyses a number of small proline-containing peptides at the carboxy end of the proline residue and POP inhibitors have been shown to have cognition-enhancing properties. It has been noted that certain functional groups at the P1 site of the inhibitor, which correspond to the substrate residue on the N-terminal side of the bond to be cleaved, increase the inhibitory potency. However, detailed mechanistic and kinetic analysis of the inhibition has not been studied. In the present study, we examined the effect of different functional groups at the P1 s

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Trenholme, Katharine, Linda Marek, Sandra Duffy, et al. "Lysine Acetylation in Sexual Stage Malaria Parasites Is a Target for Antimalarial Small Molecules." Antimicrobial Agents and Chemotherapy 58, no. 7 (2014): 3666–78. http://dx.doi.org/10.1128/aac.02721-13.

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ABSTRACTTherapies to prevent transmission of malaria parasites to the mosquito vector are a vital part of the global malaria elimination agenda. Primaquine is currently the only drug with such activity; however, its use is limited by side effects. The development of transmission-blocking strategies requires an understanding of sexual stage malaria parasite (gametocyte) biology and the identification of new drug leads. Lysine acetylation is an important posttranslational modification involved in regulating eukaryotic gene expression and other essential processes. Interfering with this process w

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Mavridis, Evangelos, Eleftherios Bermperoglou, Eleni Pontiki, and Dimitra Hadjipavlou-Litina. "5-(4H)-Oxazolones and Their Benzamides as Potential Bioactive Small Molecules." Molecules 25, no. 14 (2020): 3173. http://dx.doi.org/10.3390/molecules25143173.

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The five membered heterocyclic oxazole group plays an important role in drug discovery. Oxazolones present a wide range of biological activities. In this article the synthesis of 4-substituted-2-phenyloxazol-5(4H)-ones from the appropriate substituted aldehydes via an Erlenmeyer–Plochl reaction is reported. Subsequently, the corresponding benzamides were produced via a nucleophilic attack of a secondary amine on the oxazolone ring applying microwave irradiation. The compounds are obtained in good yields up to 94% and their structures were confirmed using IR, 1H-NMR, 13C-NMR and LC/MS data. The

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Nordio, Giulia, Francesco Piazzola, Giorgio Cozza, et al. "From Monoamine Oxidase Inhibition to Antiproliferative Activity: New Biological Perspectives for Polyamine Analogs." Molecules 28, no. 17 (2023): 6329. http://dx.doi.org/10.3390/molecules28176329.

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Monoamine oxidases (MAOs) are well-known pharmacological targets in neurological and neurodegenerative diseases. However, recent studies have revealed a new role for MAOs in certain types of cancer such as glioblastoma and prostate cancer, in which they have been found overexpressed. This finding is opening new frontiers for MAO inhibitors as potential antiproliferative agents. In light of our previous studies demonstrating how a polyamine scaffold can act as MAO inhibitor, our aim was to search for novel analogs with greater inhibitory potency for human MAOs and possibly with antiproliferativ

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Rusina, Polina, Erik Gandalipov, Yana Abdusheva, et al. "Imidazole-4-N-acetamide Derivatives as a Novel Scaffold for Selective Targeting of Cyclin Dependent Kinases." Cancers 15, no. 15 (2023): 3766. http://dx.doi.org/10.3390/cancers15153766.

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The rational design of cyclin-dependent protein kinase (CDK) inhibitors presumes the development of approaches for accurate prediction of selectivity and the activity of small molecular weight anticancer drug candidates. Aiming at attenuation of general toxicity of low selectivity compounds, we herein explored the new chemotype of imidazole-4-N-acetamide substituted derivatives of the pan-CDK inhibitor PHA-793887. Newly synthesized compounds 1–4 containing an aliphatic methyl group or aromatic radicals at the periphery of the scaffold were analyzed for the prediction of relative free energies

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Francini, Cinzia, Francesca Musumeci, Anna Fallacara, et al. "Optimization of Aminoimidazole Derivatives as Src Family Kinase Inhibitors." Molecules 23, no. 9 (2018): 2369. http://dx.doi.org/10.3390/molecules23092369.

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Protein kinases have emerged as crucial targets for cancer therapy over the last decades. Since 2001, 40 and 39 kinase inhibitors have been approved by FDA and EMA, respectively, and the majority are antineoplastic drugs. Morevoer, many candidates are currently in clinical trials. We previously reported a small library of 4-aminoimidazole and 2-aminothiazole derivatives active as Src family kinase (SFK) inhibitors. Starting from these results, we decided to perform an optimization study applying a mix and match strategy to identify a more potent generation of 4-aminoimidazoles. Firstly, a comp

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Furbish, Amelia B., Ahmed S. Alford, Pieter Burger, et al. "Identification and Characterization of Novel Small-Molecule SMOX Inhibitors." Medical Sciences 10, no. 3 (2022): 47. http://dx.doi.org/10.3390/medsci10030047.

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The major intracellular polyamines spermine and spermidine are abundant and ubiquitous compounds that are essential for cellular growth and development. Spermine catabolism is mediated by spermine oxidase (SMOX), a highly inducible flavin-dependent amine oxidase that is upregulated during excitotoxic, ischemic, and inflammatory states. In addition to the loss of radical scavenging capabilities associated with spermine depletion, the catabolism of spermine by SMOX results in the production of toxic byproducts, including H2O2 and acrolein, a highly toxic aldehyde with the ability to form adducts

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Gising, Johan, Saman Honarnejad, Maaike Bras, et al. "The Discovery of New Inhibitors of Insulin-Regulated Aminopeptidase by a High-Throughput Screening of 400,000 Drug-like Compounds." International Journal of Molecular Sciences 25, no. 7 (2024): 4084. http://dx.doi.org/10.3390/ijms25074084.

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With the ambition to identify novel chemical starting points that can be further optimized into small drug-like inhibitors of insulin-regulated aminopeptidase (IRAP) and serve as potential future cognitive enhancers in the clinic, we conducted an ultra-high-throughput screening campaign of a chemically diverse compound library of approximately 400,000 drug-like small molecules. Three biochemical and one biophysical assays were developed to enable large-scale screening and hit triaging. The screening funnel, designed to be compatible with high-density microplates, was established with two enzym

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Morgan, Ibrahim, Robert Rennert, Robert Berger, et al. "Identification and Characterization of Novel Inhibitors of Human Poly(ADP-Ribose) Polymerase-1." Molecules 30, no. 13 (2025): 2728. https://doi.org/10.3390/molecules30132728.

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Poly(ADP-ribose) polymerases (PARP) are a family of enzymes that were proven to play an essential role in the initiation and activation of DNA repair processes in the case of DNA single-strand breaks. The inhibition of PARP enzymes might be a promising option for the treatment of several challenging types of cancers, including triple-negative breast cancer (TNBC) and non-small cell lung carcinoma (NSCLC). This study utilizes several techniques to screen the compound collection of the Leibniz Institute of Plant Biochemistry (IPB) to identify novel hPARP-1 inhibitors. First, an in silico pharmac

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Moon, Sungho, Seon Yeon Cho, Minhye Kim, et al. "Abstract B142: Discovery of novel and potent TEAD inhibitors, orally available small molecules with anti-tumor activity in hippo pathway- dysregulated cancers." Molecular Cancer Therapeutics 22, no. 12_Supplement (2023): B142. http://dx.doi.org/10.1158/1535-7163.targ-23-b142.

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Abstract Hippo pathway plays a critical role in cell apoptosis, proliferation, tissue homeostasis. Dysregulation of Hippo pathway was reported to related to overall aspects of tumorigenesis. The higher expression a YAP/TAZ and TEADs or mutation of core components of hippo pathway, such as NF2, MST1/2 and LATS1/2 were reported in various cancer subtypes including mesothelioma, meningioma, glioblastoma, non-small cell lung cancer. TEAD auto-palmitoylation is required for protein stability and its transcriptional activity. Inhibiting TEAD activity regulation present attractive strategy for therap

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Curreli, Francesca, Shahad Ahmed, Sofia M. B. Victor, et al. "Discovery of Highly Potent Fusion Inhibitors with Potential Pan-Coronavirus Activity That Effectively Inhibit Major COVID-19 Variants of Concern (VOCs) in Pseudovirus-Based Assays." Viruses 14, no. 1 (2021): 69. http://dx.doi.org/10.3390/v14010069.

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We report the discovery of several highly potent small molecules with low-nM potency against severe acute respiratory syndrome coronavirus (SARS-CoV; lowest half-maximal inhibitory concentration (IC50: 13 nM), SARS-CoV-2 (IC50: 23 nM), and Middle East respiratory syndrome coronavirus (MERS-CoV; IC50: 76 nM) in pseudovirus-based assays with excellent selectivity index (SI) values (>5000), demonstrating potential pan-coronavirus inhibitory activities. Some compounds showed 100% inhibition against the cytopathic effects (CPE; IC100) of an authentic SARS-CoV-2 (US_WA-1/2020) variant at 1.25 µM.

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Porubin, Diana. "Inhibition of in Vitro Nitrosation of Nornicotine." Chemistry Journal of Moldova 2, no. 1 (2007): 78–82. http://dx.doi.org/10.19261/cjm.2007.02(1).11.

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The inhibition of nornicotine nitrosation was studied. The concentration of nornicotine was 100 μM and nitrite 1000 μM. As inhibitors were used following compounds: ascorbic acid (as reference) (800, 1000, and 5000 μM), dihydroxyfumaric acid (1000 μM), (+)catechin (1000 μM), resveratrol (1000 μM), tartaric acid (1000 μM), quercetin (1000 μM), and grape seed extract (50, 100, 150 μg/ml). The best inhibitory effect was obtained for AAs at 5000 μM (90.7%), (+)Ct (95.5 %) and GSE at 150 μg/ml (96.1%). The small inhibitory effect was observed for TA – 22,5%.

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Montanari, Floriane, Anna Cseke, Katrin Wlcek, and Gerhard F. Ecker. "Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors." SLAS DISCOVERY: Advancing the Science of Drug Discovery 22, no. 1 (2016): 86–93. http://dx.doi.org/10.1177/1087057116657513.

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The breast cancer resistance protein (BCRP) is an ABC transporter playing a crucial role in the pharmacokinetics of drugs. The early identification of substrates and inhibitors of this efflux transporter can help to prevent or foresee drug-drug interactions. In this work, we built a ligand-based in silico classification model to predict the inhibitory potential of drugs toward BCRP. The model was applied as a virtual screening technique to identify potential inhibitors among the small-molecules subset of DrugBank. Ten compounds were selected and tested for their capacity to inhibit mitoxantron

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Rampogu, Shailima, Ayoung Baek, Chanin Park, et al. "Discovery of Small Molecules that Target Vascular Endothelial Growth Factor Receptor-2 Signalling Pathway Employing Molecular Modelling Studies." Cells 8, no. 3 (2019): 269. http://dx.doi.org/10.3390/cells8030269.

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Angiogenesis is defined as the formation of new blood vessels and is a key phenomenon manifested in a host of cancers during which tyrosine kinases play a crucial role. Vascular endothelial growth factor receptor-2 (VEGFR-2) is pivotal in cancer angiogenesis, which warrants the urgency of discovering new anti-angiogenic inhibitors that target the signalling pathways. To obtain this objective, a structure-based pharmacophore model was built from the drug target VEGFR-2 (PDB code: 4AG8), complexed with axitinib and was subsequently validated and employed as a 3D query to retrieve the candidate c

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