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91 results for “compound screen”
Screening the Sigma LOPAC®1280 library of compounds for protective effects against cisplatin-induced oto- and nephrotoxicity
<p>Dose-limiting toxicities for cisplatin administration, including ototoxicity and nephrotoxicity, impact the clinical utility of this effective chemotherapy agent and lead to lifelong complications, particularly in pediatric cancer survivors. Using a two-pronged drug screen employing the zebrafish lateral line as an <i>in vivo</i> readout for ototoxicity and kidney cell-based nephrotoxicity assay, we screened 1280 compounds and identified 22 that were both oto- and nephroprotective. Of these, dopamine and L-mimosine, a plant-based amino acid active in the dopamine pathway, were further investigated. Dopamine and L-mimosine protected the hair cells in the zebrafish otic vesicle from cisplatin-induced damage and preserved zebrafish larval glomerular filtration. Importantly, these compounds did not abrogate the cytotoxic effects of cisplatin on human cancer cells. This study provides insights into the mechanisms underlying cisplatin-induced oto- and nephrotoxicity and compelling preclinical evidence for the potential utility of dopamine and L-mimosine in the safer administration of cisplatin.</p>
Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source
<p>Bulk repositiory of structures of SARS-CoV-2 main protease in complex with fragment molecules from inital XChem screen and designed COVID Moonshot inhibtor compounds. Each structure has a PDB ID, coordinate file, structure factor file, ligand restraint (cif) and PANDDA event maps (as appropriate).</p><p>2023-10-26 - updated to include <strong>all </strong>initial fragment screening hits alongside follow up compounds</p>
Supporting Information for Cholinergic Selectivity of FDA-approved and Metabolite Compounds Examined with Molecular Docking-based Virtual Screening
<p><span>Typical docking configurations, detailed docking and visualization results for representative ligands and proteins. </span></p>
Screening of 6000 compounds for uncoupling activity: input parameters, the predicted uncoupling activity, as well as the results in respect to structural alerts
<p>Protonophoric uncoupling of phosphorylation is an important factor when assessing chemicals for their toxicity, and has recently moved into focus in pharmaceutical research with respect to the treatment of diseases such as cancer, diabetes or obesity. Reliably identifying uncoupling activity is thus a valuable goal. To that end, we screened more than 6000 anionic compounds for in-vitro uncoupling activity, using a biophysical model based on ab-initio COSMO-RS input parameters with the molecular structure as the only external input. We combined these results with a model for baseline toxicity (narcosis). Our model identified more than 1250 possible uncouplers in the screening dataset, and identified possible new uncoupler classes such as thiophosphoric acids. When tested against 423 known uncouplers and 612 known inactive compounds in the dataset, the model reached a sensitivity of 83% and a specificity of 96%. In a direct comparison, it showed a similar specificity than the structural alert profiler Mitotox (97%), but much higher sensitivity than Mitotox (47%). The biophysical model thus allows for a more accurate screening for uncoupling activity than existing structural alert profilers. We propose to use our model as a complementary tool to screen large datasets for protonophoric uncoupling activity in drug development and toxicity assessment.</p>
Virtual screening of the Janssen compound collection against SARS-CoV-2 Mpro
<p>This short report describes the most relevant results of virtually screening the Janssen Pharmaceutica compound collection for potential activity against SARS-CoV-2 Mpro and confirmation of potential hits in a VeroE6 cell-based anti-SARS-CoV-2 assay.</p>
Virtual screening of 2629 Janssen compounds against SARS-CoV-2 RdRP
<p>This short report describes the most relevant results of virtually screening the Janssen Pharmaceutica compound collection for potential activity against SARS-CoV-2 RdRP and confirmation of potential hits in a VeroE6 cell-based anti-SARS-CoV-2 assay.</p>
Screening of 67 compounds with predicted biosignature profile similar to remdesivir for anti-SARS-CoV-2 activity
<p>This short report describes the most relevant results of screening compounds with a similar predicted biosignature as remdesivir in a VeroE6 cell-based anti-SARS-CoV-2 assay.</p>
Screening of ~7000 coronavirus-specific compounds for anti-SARS-CoV-2 activity
<p>This short report describes the most relevant results of screening selected compounds with potential activity against SARS-CoV-2 in a VeroE6 cell-based anti-SARS-CoV-2 assay.</p>
Supplementary material 1 from: Cimarelli L, Giuliodori A, Brandi A, Adamkiewicz K, Spurio R, Fabbretti A (2017) Screening an Archetypal Collection of Microorganisms for the Presence of Unexplored Antimicrobial Compounds. BioDiscovery 20: e10763. https://doi.org/10.3897/biodiscovery.20.e10763
Screening an archetypal collection of microorganisms for the presence of unexplored antimicrobial compounds
Screening of anti-Acinetobacter baumannii plant-based compounds, based on potential inhibition of OmpA and OmpW functions
<p><span>Considering the adverse effect of antimicrobial resistance (AMR) crisis on human life, there is an immediate need for finding new alternatives for treatment of emerging infectious diseases. Therapeutic options, including last-line or combined antibiotic therapies for <i>Acinetobacter baumannii</i>, as an emergent multi-drug resistant (MDR) human pathogen responsible for severe nosocomial and several other infections, are apparently ineffective. The outer membrane protein A (OmpA) and outer membrane protein W (OmpW) are two porins known as virulence factors with different cellular functions. Identification of natural compounds with potentials to block these putative virulence factors can possibly attenuate the growth of the bacteria and control the relating diseases. The current work aimed to screen the therapeutic potential of a library of 371 phytochemicals, as multi-blockers of OmpA and OmpW in <em>A. baumannii</em>. Although the anti-virulence activities of these biomolecules are reported previously, no evaluation on <i>A. baumannii </i>has been performed so far. Moreover, there is no safety screening and early alerts of these compounds. In this study, hits were initially selected based on their physicochemical, absorption, distribution, metabolism, excretion, and toxicity (ADMET) drug-like properties. Afterwards, the selected ligands were subjected to standard docking calculations against predicted three-dimensional structure of OmpA and OmpW in <i>A. baumannii</i>. We identified five phytochemicals (Amorphigenin (PUBCHEM CID 92207), Bisdemethoxy-curcumin (PUBCHEM CID 5315472), Dalbinol (PUBCHEM CID 44257412), Epicatechin gallate (PUBCHEM CID 72276) and Nordihydroguaiaretic acid (PUBCHEM CID 4534)) bearing appreciable binding affinity towards the selected binding pocket of OmpA and OmpW. </span></p>
Screening of 165,988 compounds reflecting biological and chemical diversity in the Janssen Library for anti-SARS-CoV-2 activity
<p>This report describes the most relevant results of screening a diversity set of the Janssen Pharmaceutica compound collection for potential activity against SARS-CoV-2 in a stable eGFP-expressing VeroE6 cell line infected with SARS-CoV-2.</p>
Fig. 5 in Screening of in vitro and in silico α-amylase, α-glucosidase, and lipase inhibitory activity of oxyprenylated natural compounds and semisynthetic derivatives
Fig. 5. Docking of compounds 3, 9, 11 and 15 in human lipase. The structure of lipase (green surface) with the residues lining the binding pocket (sticks with white carbons) and the catalytic resides (S169, D193 and H280 in yellow). The docking results in lipase with compounds 3 (pink, A), 9 (cyan, B), 11 (magenta, C) and 15 (green, D) are shown with their main interacting residues labelled, hydrogen bonds and binding energies. (E) Zoom in on the superimposition of the docked compounds 3, 9, 11 and 15 (coloured as in A-D) with the position of the aromatic rings encircled and the residues, which interact with all compounds of them, are labelled. (F) The original structure of lipase (1LPB) contains the inhibitor methoxy-undecylphosphinic acid (MUP in purple). (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 2 in Screening of in vitro and in silico α-amylase, α-glucosidase, and lipase inhibitory activity of oxyprenylated natural compounds and semisynthetic derivatives
Fig. 2. In vitro inhibition activities.α-Amylase inhibition (A) andα-glucosidase inhibition (B) by acarbose and the pure active compounds. (C) Pancreatic lipase inhibition by orlistat and the pure active compounds. In each test, data are expressed as IC50 values in μM and values with the same letter (a–h) are not significantly different at p ≤ 0.05 level, according to a one-way analysis of variance (ANOVA).
Fig. 4 in Screening of in vitro and in silico α-amylase, α-glucosidase, and lipase inhibitory activity of oxyprenylated natural compounds and semisynthetic derivatives
Fig. 4. Docking of compounds 3, 9, 11, and 15 in human lipase enzyme. The original structure of the lipase enzyme (1LPB) contains the inhibitor methoxyundecylphosphinic acid (MUP, carbons coloured purple (A)). The docking results in lipase enzyme (B-E, green surface) with compounds 3 (pink, B), 9 (cyan, C), 11 (magenta, D), and 15 (green, E) are shown with their respective binding energies. The carbons of the residues lining the binding pocket are coloured in white, with the active site residues in yellow (S169, D193, and H280). Residues making hydrogen bonds with the ligands are indicated (B–E). (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 3 in Screening of in vitro and in silico α-amylase, α-glucosidase, and lipase inhibitory activity of oxyprenylated natural compounds and semisynthetic derivatives
Fig. 3. Docking of compounds 3, 9, 11, and 15 in human α-amylase and α-glucosidase enzymes. The original structures of α-amylase (1XD0) and α-glucosidase (3TOP) enzymes contain the inhibitor acarbose (carbons coloured in orange and hexoses numbered in A and F, respectively). The docking results in α-amylase (B-E, light grey surface) and α-glucosidase (G-J, beige) enzymes with compounds 3 (pink, B and G), 9 (cyan, C and H), 11 (magenta, D and I), and 15 (green, E and J) are shown with their respective binding energies. The carbons of the residues lining the binding pocket are coloured in white, with the active site residues in yellow (R210, D212, E248, and R352 in α-amylase; D1420, E1423, and D1526 in α-glucosidase enzyme). Residues making hydrogen bonds with the ligands are indicated (B- E and G-J). (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 5 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 5. Possible biosynthetic pathway for the nitro derivatives, catecholic alkaloids and their sulfonates from P. oleracea (DDC: dopa decarboxylase; RNS: reactive nitrogen species; TH: tyrosine hydroxylase).
Fig. 6 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 6. Dose-dependent inhibition of nitro derivative 12 against LPS-induced NO production in RAW 264.7 macrophage cells (n = 3) (****p <0.0001, versus vehicle control, ####p <0.0001, versus LPS-treated model, 3,4-dihydroxy-benzohydroxamic acid (Didox) was used as the positive control with IC value of 70 μM).
Fig. 4 in Catecholic alkaloid sulfonates and aromatic nitro compounds from Portulaca oleracea and screening of their anti-inflammatory and anti-microbial activities
Fig. 4. Calculated and experiment ECD of compounds 4, 10–11, 15–17 and their possible stereostructures
Screening of Gastric Cancer Via Breath Volatile Organic Compounds by Hybrid Sensing Approach
ClinicalTrials.gov study NCT04022109. IPD Sharing: NO. Countries: 5. Publications: 6.
Screening of anti-Acinetobacter baumannii plant-based compounds, based on potential inhibition of OmpA and OmpW functions
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Allen Brain Atlas
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