Synthesis and Antimycobacterial Activity of 3-Phenyl-1<i>H</i>-indoles by Renata Jardim Etchart, Raoní S. Rambo, Bruno Lopes Abbadi, Nathalia Sperotto, Christiano Ev Neves, Fernanda Fries Silva, Maiele Dornelles, Lovaine Duarte, Fernanda Souza Macchi, Marcia Alberton Perelló, Rogério Vescia Lourega, Cristiano Valim Bizarro, Luiz Augusto Basso, Pablo Machado

“…Herein, a series of 20 1<i>H</i>-indoles were synthesized and evaluated as in vitro inhibitors of <i>Mycobacterium tuberculosis</i> (Mtb) growth. Furthermore, the top hit compounds were active against multidrug-resistant strains, without cross-resistance with first-line drugs. …”
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Investigating the biology of nuclear IGF-1R in prostate cancer by Mills, JV

“…Protein hits were ranked by peptide numbers detected in WT vs IGF-1R null cells, and the top hit was the catalytic subunit of DNA-dependent protein kinase (DNA-PKcs), required for DNA repair by non-homologous end-joining (NHEJ). …”

Excessive Unbalanced Meat Consumption in the First Year of Life Increases Asthma Risk in the PASTURE and LUKAS2 Birth Cohorts by Alexander J. Hose, Giulia Pagani, Anne M. Karvonen, Pirkka V. Kirjavainen, Pirkka V. Kirjavainen, Caroline Roduit, Caroline Roduit, Caroline Roduit, Jon Genuneit, Jon Genuneit, Elisabeth Schmaußer-Hechfellner, Martin Depner, Remo Frei, Remo Frei, Roger Lauener, Roger Lauener, Roger Lauener, Roger Lauener, Josef Riedler, Bianca Schaub, Bianca Schaub, Oliver Fuchs, Erika von Mutius, Erika von Mutius, Erika von Mutius, Amandine Divaret-Chauveau, Amandine Divaret-Chauveau, Amandine Divaret-Chauveau, Juha Pekkanen, Juha Pekkanen, Markus J. Ege, Markus J. Ege

“…When reconstructing bacterial metabolic pathways from 16S rRNA sequencing data, biosynthesis of siderophore group nonribosomal peptides emerged as top hit (aOR: 1.58, 95% CI 1.13-2.19, p = 0.007). …”
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Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase by Sakshi Piplani, Puneet Singh, David A. Winkler, Nikolai Petrovsky

“…Here, we applied a virtual screening approach using Autodock Vina and molecular dynamic simulation in tandem to screen and calculate binding energies of repurposed drugs against the SARS-CoV-2 helicase protein (non-structural protein nsp13). Amongst the top hits from our study were antivirals, antihistamines, and antipsychotics, plus a range of other drugs. …”
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In vivo CRISPR screens reveal potent driver mutations in head and neck cancers by Sampath Kumar Loganathan, Daniel Schramek

“…We identified 15 novel tumor suppressors and our top hits converge on regulating the NOTCH signaling pathway. …”
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Rapid and High-Throughput Evaluation of Diverse Configurations of Engineered Lysins Using the VersaTile Technique by Lisa Duyvejonck, Hans Gerstmans, Michiel Stock, Dennis Grimon, Rob Lavigne, Yves Briers

“…An elaborate analysis of the activity distribution of 940 variants and sequencing data of 74 top hits inhibiting the growth of <i>Klebsiella pneumoniae</i> could be associated with specific design rules. …”
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Pharmacophore Based Virtual Screening and Docking of Different Aryl Sulfonamide Derivatives of 5HT7R Antagonist by Nahid Fatema, Vijjulatha Manga, Lingala Yamini, Salman Ahmad Khan, Qasim Ullah

“…Both are present in the top hits, including other interactions as well. …”
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Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication by Abbas Khan, Omar Ahsan, Dong-Qing Wei, Jawad Khaliq Ansari, Muzammil Hasan Najmi, Khalid Muhammad, Yasir Waheed

“…Moreover, the binding free energy calculation results revealed that the top hits1-4 possess the total binding energy of −54.36 kcal/mol (hit1), −50.81 kcal/mol (hit2), −47.09 kcal/mol (hit3), and −45.59 kcal/mol for hit4. …”
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Computationally repurposed drugs and natural products against RNA dependent RNA polymerase as potential COVID-19 therapies by Sakshi Piplani, Puneet Kumar Singh, David A. Winkler, Nikolai Petrovsky

“…Our top hits from our RdRp drug screen may not only have utility in treating COVID-19 but may provide a useful starting point for therapeutics against other coronaviruses. …”
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Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors by Behnaz Yazdani, Hajar Sirous, Simone Brogi, Vincenzo Calderone

“…The physicochemical analysis and drug-like potential of the top hits were analyzed using the SwissADME data server. …”
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A data-driven machine learning approach for discovering potent LasR inhibitors by Christabel Ming Ming Koh, Lilian Siaw Yung Ping, Christopher Ha Heng Xuan, Lau Bee Theng, Hwang Siaw San, Enzo A. Palombo, Xavier Chee Wezen

“…Our data indicate that several of our chosen top hits showed better ligand-binding affinities than naringenin, a competitive LasR inhibitor. …”
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Interpreting Non-coding Genetic Variation in Multiple Sclerosis Genome-Wide Associated Regions by Elvezia Maria Paraboschi, Giulia Cardamone, Giulia Soldà, Giulia Soldà, Stefano Duga, Stefano Duga, Rosanna Asselta, Rosanna Asselta

“…The genomic coordinates of the obtained LD blocks were intersected with those of the top hits identified in previously published MS genome-wide association studies (GWAS). …”
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Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets by Sanja Glisic, Milan Sencanski, Vladimir Perovic, Strahinja Stevanovic, Alfonso T. García-Sosa

“…The MetIDB database containing 5667 compounds was screened using an EIIP/AQVN filter and 3D QSAR to find the most promising candidate compounds. In addition, these top hits were screened in silico versus human arginase and an anti-target battery consisting of cytochromes P450 2a6, 2c9, 3a4, sulfotransferase, and the pregnane-X-receptor in order to flag their possible interactions with these proteins involved in the metabolism of substances. …”
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Hexonic derivatives as human GABA-AT inhibitors: A molecular docking approach by Dharmaraj Senthilkumar, Krishnan Anbarasu, Sivaraman Jayanthi

“…Structure based virtual screening is performed in Vina that screened top hits based on least binding affinity. Further re-docking on hits is performed in AutoDock results in identification of leads with favorable binding energy and hydrogen bond interactions confirmed the effective inhibition. …”
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Screening of TB Actives for Activity against Nontuberculous Mycobacteria Delivers High Hit Rates by Jian Liang Low, Mu-Lu Wu, Dinah Binte Aziz, Benoît Laleu, Thomas Dick, Thomas Dick

“…MIC/dose response confirmation identified 10 top hits. Bactericidal activity determination demonstrated attractive potency for a subset of the confirmed hits. …”
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Protocol for using NoBadWordsCombiner to merge and minimize “bad words” from BLAST hits against multiple eukaryotic gene annotation databases by Xi Zhang, Yining Hu, David Roy Smith

“…This is partly because of ''bad words'' appearing as top hits, such as hypothetical or uncharacterized proteins. …”
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Divergence of Peroxisome Membrane Gene Sequence and Expression Between Yeast Species by Claire A. Dubin, Jeremy I. Roop, Rachel B. Brem

“…We mined the genomes of hundreds of isolates of the sister species S. cerevisiae and S. paradoxus to identify sequence hallmarks of adaptive divergence between the two. From the top hits we focused on a set of genes encoding membrane proteins of the peroxisome, an organelle devoted to lipid breakdown and other specialized metabolic pathways. …”
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A pooled shRNA screen identifies Rbm15, Spen, and Wtap as factors required for Xist RNA-mediated silencing by Moindrot, B, Cerase, A, Coker, H, Masui, O, Grijzenhout, A, Pintacuda, G, Schermelleh, L, Nesterova, T, Brockdorff, N

“…Validation experiments performed on several of the top hits identified the SPOC domain RNA binding proteins Rbm15 and Spen and Wtap, a component of the m6A RNA methyltransferase complex, as playing an important role in the establishment of Xist-mediated silencing. …”

A Pooled shRNA Screen Identifies Rbm15, Spen, and Wtap as Factors Required for Xist RNA-Mediated Silencing by Benoit Moindrot, Andrea Cerase, Heather Coker, Osamu Masui, Anne Grijzenhout, Greta Pintacuda, Lothar Schermelleh, Tatyana B. Nesterova, Neil Brockdorff

“…Validation experiments performed on several of the top hits identified the SPOC domain RNA binding proteins Rbm15 and Spen and Wtap, a component of the m6A RNA methyltransferase complex, as playing an important role in the establishment of Xist-mediated silencing. …”
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Novel inhibitors of a Grb2 SH3C domain interaction identified by a virtual screen. by Simister, P, Luccarelli, J, Thompson, S, Appella, D, Feller, S, Hamilton, A

“…A virtual screen was conducted for putative binders of the Grb2 SH3C domain. Of the top hits, 34 were validated experimentally by surface plasmon resonance spectroscopy and isothermal titration calorimetry. …”