888 results match your criteria ACS Combinatorial Science[Journal]


January, 1999-December, 2020.

Authors:
M G Finn

ACS Comb Sci 2020 12;22(12):667-668

School of Chemistry and Biochemistry, School of Biological Sciences, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.

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December 2020

Aldol Reactions of Biorenewable Triacetic Acid Lactone Precursor Evaluated Using Desorption Electrospray Ionization Mass Spectrometry High-Throughput Experimentation and Validated by Continuous Flow Synthesis.

ACS Comb Sci 2020 12 19;22(12):796-803. Epub 2020 Nov 19.

Department of Chemistry, Purdue University, Purdue University Center for Cancer Research, Multidisciplinary Cancer Research Facility, Bindley Bioscience Center, 1203 West State Street, West Lafayette, Indiana 47907 United States.

Desorption electrospray ionization-mass spectrometry (DESI-MS) was used as a high-throughput experimentation (HTE) tool to rapidly identify derivatives of the biobased platform molecule triacetic acid lactone (TAL). TAL is a platform molecule capable of conversion to a wide range of useful commodity chemicals, agrochemicals, and advanced pharmaceutical intermediates. In the present study, a diverse family of aldol reaction mixtures were prepared in high-density microtiter plates with a liquid handling robot, then printed with a pin tool onto a PTFE surface for analysis by DESI-MS. Read More

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December 2020

[email protected]@Cu-MOF: A Magnetic Metal-Organic Framework as a Recoverable Catalyst for the Hydration of Nitriles and Reduction of Isothiocyanates, Isocyanates, and Isocyanides.

ACS Comb Sci 2020 12 13;22(12):902-909. Epub 2020 Nov 13.

Department of Organic Chemistry, Faculty of Chemistry, Bu-Ali Sina University, Hamedan 6517838683, Iran.

A novel magnetic metal-organic framework ([email protected]@Cu-MOF) has been prepared and characterized by spectroscopic, microscopic, and magnetic techniques. This magnetically separable catalyst exhibited high catalytic activity for nitrile hydration and the ability to reduce isothiocyanates, isocyanates, and with excellent activity and selectivity without any additional reducing agent. Read More

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December 2020

Expanding the Chemical Diversity of Genetically Encoded Libraries.

ACS Comb Sci 2020 12 9;22(12):712-733. Epub 2020 Nov 9.

Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States.

The power of ribosomes has increasingly been harnessed for the synthesis and selection of molecular libraries. Technologies, such as phage display, yeast display, and mRNA display, effectively couple genotype to phenotype for the molecular evolution of high affinity epitopes for many therapeutic targets. Genetic code expansion is central to the success of these technologies, allowing researchers to surpass the intrinsic capabilities of the ribosome and access new, genetically encoded materials for these selections. Read More

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December 2020

High-Throughput Characterization of (FeCo)O Thin-Film Composition Spreads.

ACS Comb Sci 2020 12 5;22(12):804-812. Epub 2020 Nov 5.

Chair for Materials Discovery and Interfaces, Institute for Materials, Ruhr University Bochum, Universitätsstrasse 150, 44780 Bochum, Germany.

Thin-film continuous composition spreads of Fe-Co-O were fabricated by reactive cosputtering from elemental Fe and Co targets in reactive Ar/O atmosphere using deposition temperatures ranging from 300 to 700 °C. Fused silica and platinized Si/SiO strips were used as substrates. Ti and Ta were investigated as adhesion layer for Pt and the fabrication of the Fe-Co-O films. Read More

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December 2020

High Throughput Synthesis and Screening of Oxygen Reduction Catalysts in the TiO ( = Ca, Sr, Ba) Perovskite Phase Diagram.

ACS Comb Sci 2020 12 5;22(12):750-756. Epub 2020 Nov 5.

Department of Chemistry, University College London, 20 Gordon Street, Bloomsbury, London, WC1H 0AJ, U.K.

A library of 66 perovskite BaSrCaTiO ( + + = 1) samples (ca. three grams per sample) was made in ca. 14 h using a high-throughput continuous hydrothermal flow synthesis system. Read More

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December 2020

Efficient Machine-Learning-Aided Screening of Hydrogen Adsorption on Bimetallic Nanoclusters.

ACS Comb Sci 2020 12 4;22(12):768-781. Epub 2020 Nov 4.

Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, Espoo, Finland.

Nanoclusters add an additional dimension in which to look for promising catalyst candidates, since catalytic activity of materials often changes at the nanoscale. However, the large search space of relevant atomic sites exacerbates the challenge for computational screening methods and requires the development of new techniques for efficient exploration. We present an automated workflow that systematically manages simulations from the generation of nanoclusters through the submission of production jobs, to the prediction of adsorption energies. Read More

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December 2020

Activity Prediction of Small Molecule Inhibitors for Antirheumatoid Arthritis Targets Based on Artificial Intelligence.

ACS Comb Sci 2020 12 4;22(12):873-886. Epub 2020 Nov 4.

Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China.

Rheumatoid arthritis (RA) is a chronic autoimmune disease, which is compared to "immortal cancer" in industry. Currently, SYK, BTK, and JAK are the three major targets of protein tyrosine kinase for this disease. According to existing research, marketed and research drugs for RA are mostly based on single target, which limits their efficacy. Read More

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December 2020

Identifying Optimal Strain in Bismuth Telluride Thermoelectric Film by Combinatorial Gradient Thermal Annealing and Machine Learning.

ACS Comb Sci 2020 12 4;22(12):782-790. Epub 2020 Nov 4.

International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan.

The thermoelectric properties of bismuth telluride thin film (BTTF) was tuned by inducing internal strain through a combination of combinatorial gradient thermal annealing (COGTAN) and machine learning. BTTFs were synthesized via magnetron sputter coating and then treated by COGTAN. The crystal structure and thermoelectric properties, namely Seebeck coefficient and thermal conductivity, of the treated samples were analyzed via micropoint X-ray diffraction and scanning thermal probe microimaging, respectively. Read More

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December 2020

Exploring the First High-Entropy Thin Film Libraries: Composition Spread-Controlled Crystalline Structure.

ACS Comb Sci 2020 12 4;22(12):858-866. Epub 2020 Nov 4.

Department of Materials Science and Engineering, National Cheng Kung University, Tainan 70101, Taiwan.

Thin films of two types of high-entropy oxides (HEOs) have been deposited on 76.2 mm Si wafers using combinatorial sputter deposition. In one type of the oxides, (MgZnMnCoNi)O, all the metals have a stable divalent oxidation state and similar cationic radii. Read More

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December 2020

Ni-Nitrilotriacetic Acid Affinity SELEX Method for Selection of DNA Aptamers Specific to the N-Cadherin Protein.

ACS Comb Sci 2020 12 4;22(12):867-872. Epub 2020 Nov 4.

CAS Key Laboratory of Nano-Bio Interface, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123, China.

Nucleic acid aptamers are single-stranded oligonucleotides that may be evolved for affinity and specificity for their targets and can be easily produced, regenerated, and stabilized. In this study, we adapted Ni-NTA (nickle-charged nitrilotriacetic acid) affinity-chromatography in the development of single-stranded DNA aptamers against N-cadherin protein by systematic evolution of ligands by exponential enrichment (SELEX). After ten rounds of selection, two aptamers, designated NS13 and NC23, were selected, which showed low dissociation constants of 93 and 174 nM, respectively. Read More

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December 2020

Profiling SARS-CoV-2 Main Protease (M) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields.

ACS Comb Sci 2020 12 29;22(12):826-832. Epub 2020 Oct 29.

The current COVID-19 pandemic caused by a novel coronavirus SARS-CoV-2 urgently calls for a working therapeutic. Here, we report a computation-based workflow for efficiently selecting a subset of FDA-approved drugs that can potentially bind to the SARS-CoV-2 main protease M. The workflow started with docking (using Autodock Vina) each of 1615 FDA-approved drugs to the M active site. Read More

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December 2020

Bi Alloying into Rare Earth Double Perovskites Enhances Synthesizability and Visible Light Absorption.

ACS Comb Sci 2020 12 29;22(12):895-901. Epub 2020 Oct 29.

Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, California 91125, United States.

A high throughput combinatorial synthesis utilizing inkjet printing of precursor inks was used to rapidly evaluate Bi-alloying into double perovskite oxides for enhanced visible light absorption. The fast visual screening of photo image scans of the library plates identifies 4-metal oxide compositions displaying an increase in light absorption, which subsequent UV-vis spectroscopy indicates is due to bandgap reduction. Structural characterization by X-ray diffraction (XRD) and Raman spectroscopy demonstrates that the visually darker composition range contains Bi-alloyed SmMnNiO (double perovskite structure), of the form (Bi,Sm)MnNiO. Read More

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December 2020

Optical Identification of Materials Transformations in Oxide Thin Films.

ACS Comb Sci 2020 12 29;22(12):887-894. Epub 2020 Oct 29.

Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States.

Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful characterization methods are limited by speed, cost, availability, and/or resolution. To make efficient use of these methods, there is value in developing approaches for identifying critical compositions and conditions to be used as knowledge for follow-up characterization with high-precision techniques, such as micrometer-scale synchrotron-based X-ray diffraction (XRD). Read More

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December 2020

High-Throughput Exploration of Metal Vanadate Thin-Film Systems (M-V-O, M = Cu, Ag, W, Cr, Co, Fe) for Solar Water Splitting: Composition, Structure, Stability, and Photoelectrochemical Properties.

ACS Comb Sci 2020 12 26;22(12):844-857. Epub 2020 Oct 26.

Chair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstrasse 150, 44780 Bochum, Germany.

Combinatorial synthesis and high-throughput characterization of thin-film materials libraries enable to efficiently identify both photoelectrochemically active and inactive, as well as stable and instable systems for solar water splitting. This is shown on six ternary metal vanadate (M-V-O, M = Cu, Ag, W, Cr, Co, Fe) thin-film materials libraries, fabricated using combinatorial reactive magnetron cosputtering with subsequent annealing in air. By means of high-throughput characterization of these libraries correlations between composition, crystal structure, photocurrent density, and stability of the M-V-O systems in different electrolytes such as acidic, neutral and alkaline media were identified. Read More

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December 2020

Progress in Natural Compounds/siRNA Co-delivery Employing Nanovehicles for Cancer Therapy.

ACS Comb Sci 2020 12 23;22(12):669-700. Epub 2020 Oct 23.

Istituto Italiano di Tecnologia, Centre for Micro-BioRobotics, viale Rinaldo Piaggio 34, 56025 Pontedera, Pisa Italy.

Chemotherapy using natural compounds, such as resveratrol, curcumin, paclitaxel, docetaxel, etoposide, doxorubicin, and camptothecin, is of importance in cancer therapy because of the outstanding therapeutic activity and multitargeting capability of these compounds. However, poor solubility and bioavailability of natural compounds have limited their efficacy in cancer therapy. To circumvent this hurdle, nanocarriers have been designed to improve the antitumor activity of the aforementioned compounds. Read More

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December 2020

Development of Measurement Tools for High-Throughput Experiments of Synchrotron Radiation XRD and XAFS on Powder Libraries.

ACS Comb Sci 2020 12 23;22(12):734-737. Epub 2020 Oct 23.

Department of Applied Chemistry, School of Engineering, Tohoku University, 6-6-07, Aramaki Aza Aoba Aoba-ku, Sendai, Miyagi 980-8579, Japan.

We propose to minimize the sampling time for high-throughput measurements of powder X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS) in synchrotron radiation. The conventional synchrotron radiation powder X-ray diffraction method requires filling of a capillary tube, but a structure-refining diffraction pattern could be obtained by transferring the crushed powder to a tape and rotating the cassette-tape tool by ±5° around the sample position. XAFS spectra could also be measured with the sample attached to the tape. Read More

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December 2020

Simultaneous Measurements of Photoabsorption and Photoelectrochemical Performance for Thickness Optimization of a Semiconductor Photoelectrode.

ACS Comb Sci 2020 12 22;22(12):791-795. Epub 2020 Oct 22.

Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, 2-4 Hibikino, Wakamatsu-ku, Kitakyushu 808-0196, Japan.

We established a system for simultaneous measurements of photoelectrochemical (PEC) reaction and photoabsorption in a semiconductor photoelectrode. This system uses a photoacoustic technique and photoelectrodes with a film-thickness gradient that was prepared by electrophoretic deposition of tungsten(VI) oxide particles while pulling up a substrate. The system enabled high-throughput determination of optimum film thickness, and the results showed that irradiation direction has a significant influence on PEC performance for a photoelectrode with a thick film. Read More

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December 2020

Use of Target-Displaying Magnetized Yeast in Screening mRNA-Display Peptide Libraries to Identify Ligands.

ACS Comb Sci 2020 12 22;22(12):738-744. Epub 2020 Oct 22.

Department of Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way, Room 2-009, Raleigh, North Carolina 27606, United States.

This work presents the first use of yeast-displayed protein targets for screening mRNA-display libraries of cyclic and linear peptides. The WW domains of Yes-Associated Protein 1 (WW-YAP) and mitochondrial import receptor subunit TOM22 were adopted as protein targets. Yeast cells displaying WW-YAP or TOM22 were magnetized with iron oxide nanoparticles to enable the isolation of target-binding mRNA-peptide fusions. Read More

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December 2020

Optimization of Criteria for an Efficient Screening of New Thermoelectric Compounds: The TiNiSi Structure-Type as a Case-Study.

ACS Comb Sci 2020 12 20;22(12):813-820. Epub 2020 Oct 20.

Université Paris Est Créteil, CNRS, ICMPE, UMR7182, F-94320, Thiais, France.

High-throughput calculations can be applied to a large number of compounds, in order to discover new useful materials. In the present work, ternary intermetallic compounds are investigated, to find new potentially interesting materials for thermoelectric applications. The screening of stable nonmetallic compounds required for such applications is performed by calculating their electronic structure, using DFT methods. Read More

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December 2020

High Entropy and Sluggish Diffusion "Core" Effects in Senary FCC Al-Co-Cr-Fe-Ni-Mn Alloys.

ACS Comb Sci 2020 12 19;22(12):757-767. Epub 2020 Oct 19.

Advanced Materials Processing and Analysis Center Department of Materials Science and Engineering, University of Central Florida, Orlando, Florida 32816, United States.

Relative role of enthalpy and entropy in the stabilization of senary FCC Al-Co-Cr-Fe-Ni-Mn high entropy alloys was investigated via a high throughput combinatorial solid-to-solid diffusion couple approach. Many off-equiatomic compositions of FCC AlCoCrFeNiMn were generated by the diffusing Al and Ni in equiatomic CoCrFeNiMn alloy, i.e. Read More

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December 2020

Solution-Phase Fmoc-Based Peptide Synthesis for DNA-Encoded Chemical Libraries: Reaction Conditions, Protecting Group Strategies, and Pitfalls.

ACS Comb Sci 2020 12 19;22(12):833-843. Epub 2020 Oct 19.

Department of Pharmacology and Chemical Biology, Baylor College of Medicine, One Baylor Plaza, Houston, Texas 77030 United States.

Peptide drug discovery has shown a resurgence since 2000, bringing 28 non-insulin therapeutics to the market compared to 56 since its first peptide drug, insulin, in 1923. While the main method of discovery has been biological display-phage, mRNA, and ribosome-the synthetic limitations of biological systems has restricted the depth of exploration of peptide chemical space. In contrast, DNA-encoded chemistry offers the synergy of large numbers and ribosome-independent synthetic flexibility for the fast and deeper exploration of the same space. Read More

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December 2020

An Aptamer Linked Immobilized Sorbent Assay (ALISA) to Detect Circulatory IFN-α, an Inflammatory Protein among Tuberculosis Patients.

ACS Comb Sci 2020 11 16;22(11):656-666. Epub 2020 Oct 16.

Aptamer Technology and Diagnostics Laboratory, Multidisciplinary Clinical and Translational Research Group, Translational Health Science and Technology Institute, Incubator, NCR Biotech Science Cluster, Third Milestone, Faridabad, Gurgaon Expressway, Faridabad, 121001, India.

Dysregulation of IFN-α is the basis for pathogenesis of autoimmune as well as infectious diseases. Identifying inflammatory signatures in peripheral blood of patients is an approach for monitoring active infection. Hence, estimation of type I IFNs as an inflammatory biomarker to scrutinize disease status after treatment is useful. Read More

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November 2020

Total Synthesis of Semaglutide Based on a Soluble Hydrophobic-Support-Assisted Liquid-Phase Synthetic Method.

ACS Comb Sci 2020 12 15;22(12):821-825. Epub 2020 Oct 15.

Department of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, 44 West Wenhua Road, Jinan 250012, China.

Considering the high cost of the production of semaglutide, which is currently the most promising antidiabetic drug especially for the treatment of type 2 diabetes mellitus, a new synthetic route of semaglutide production that possesses excellent yield and high purity is of vital importance. Herein, we reported a newly developed synthetic route of semaglutide that is simple and efficient, based on a soluble hydrophobic-support-assisted liquid-phase synthetic method by applying Alloc-chemistry to the synthesis of the main chain peptide and side chain peptide of semaglutide. With careful optimization of the reaction conditions and innovative strategy of post-synthetic treatments, the total yield and purity of the crude semaglutide was improved satisfactorily. Read More

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December 2020

Sorting Technology for Circulating Tumor Cells Based on Microfluidics.

ACS Comb Sci 2020 12 14;22(12):701-711. Epub 2020 Oct 14.

College of Medicine and Biological Information Engineering, Northeastern University, Shenyang 110169, China.

Circulating tumor cells (CTCs) carry reliable clinical information for the diagnosis and treatment of cancer that is a malignant disease with a high mortality rate. However, the amount of CTCs in the blood is quite low. To obtain credible clinical information, an efficient method of extracting CTCs is necessary. Read More

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December 2020

(Hetero-)(arylidene)arylhydrazides as Multitarget-Directed Monoamine Oxidase Inhibitors.

ACS Comb Sci 2020 11 13;22(11):592-599. Epub 2020 Oct 13.

Division of Drug Design and Medicinal Chemistry Research Lab, Department of Pharmaceutical Chemistry, Ahalia School of Pharmacy, Palakkad-678557, Kerala, India.

Fourteen (hetero-)(arylidene)arylhydrazide derivatives (-) were synthesized, and their inhibitory activities against monoamine oxidases (MAOs) and acetylcholinesterase (AChE) were evaluated. Compound most potently inhibited MAO-B with an IC value of 0.025 ± 0. Read More

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November 2020

Detection of Thiol Functionality and Disulfide Bond Formation by Polyoxometalate.

ACS Comb Sci 2020 12 8;22(12):745-749. Epub 2020 Oct 8.

Department of Biochemical Engineering, Graduate School of Science and Engineering, Yamagata University, Yonezawa, Yamagata 992-8510, Japan.

The detection of thiol functionality and intramolecular disulfide bond formation of peptides using the α-Keggin type polyoxometalate molybdenum-oxygen cluster (HPMoO·HO) is described. Our method entails the addition of this polyoxometalate to solutions of thiol, whereupon the color of the solution changes from colorless to deep blue. Reduction of the polyoxometalate from Mo(VI) to Mo(V) occurs with concomitant oxidation of the thiol functionality, to form disulfide bonds. Read More

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December 2020

Cautionary Guidelines for Machine Learning Studies with Combinatorial Datasets.

ACS Comb Sci 2020 11 1;22(11):586-591. Epub 2020 Oct 1.

Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.

Regression modeling is becoming increasingly prevalent in organic chemistry as a tool for reaction outcome prediction and mechanistic interrogation. Frequently, to acquire the requisite amount of data for such studies, researchers employ combinatorial datasets to maximize the number of data points while limiting the number of discrete chemical entities required. An often-overlooked problem in modeling studies using combinatorial datasets is the tendency to fit on patterns in the datasets (i. Read More

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November 2020

Multicomponent Petasis Reaction for the Synthesis of Functionalized 2-Aminothiophenes and Thienodiazepines.

ACS Comb Sci 2020 10 28;22(10):495-499. Epub 2020 Sep 28.

Chemical Genomics Centre and Department of Chemical Biology, Max Planck Institute of Molecular Physiology, Dortmund 44227, Germany.

Multicomponent Petasis reaction has been widely applied for the synthesis of functionalized amine building blocks and biologically active compounds. Employing primary aromatic amines that are not typical reactive substrates contributes to expand the application scope of the Petasis reaction. In this study, we demonstrated the synthesis of functionalized 2-aminothiophenes using Gewald-reaction-derived 2-aminothiophenes as the amine substrates, whose low reactivity in the Petasis reaction was overcome using hexafluoro-2-propanol as the solvent in a mild condition. Read More

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October 2020

TRAF2 and NCK-Interacting Kinase Inhibitors for Colorectal Cancer: In Vitro and Theoretical Validations.

ACS Comb Sci 2020 11 29;22(11):608-616. Epub 2020 Sep 29.

Department of Biotechnology, School of Biosciences and Technology, Vellore Institute of Technology, Vellore-632014, India.

TRAF2 and NCK-interacting kinase (TNIK) is a critical factor in colorectal cancer (CRC) proliferation mediated by signaling. We attempted to identify efficient TNIK inhibitors using computational high-throughput virtual screening (HTVS) from various drug banks and databases. By performing/on performing e-pharmacophore screening and molecular docking methods, from ∼700 000 molecules, compounds LC_222150, LC_112060, and LC_64796 were identified as potential leads, through molecular dynamics (MD) simulations and density functional theory (DFT). Read More

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November 2020