scholarly journals Cell-Based High-Throughput Screening Protocol for Discovering Antiviral Inhibitors Against SARS-COV-2 Main Protease (3CLpro)

2021 ◽  
Vol 63 (3) ◽  
pp. 240-248
Author(s):  
Hussin A. Rothan ◽  
Teow Chong Teoh
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Main Protease ◽  
Screening Protocol

scholarly journals High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Byung Chul Yeo ◽  
Hyunji Nam ◽  
Hyobin Nam ◽  
Min-Cheol Kim ◽  
Hong Woo Lee ◽  
...  
Keyword(s):  
High Throughput ◽  
Bimetallic Catalysts ◽  
High Throughput Screening ◽  
Direct Synthesis ◽  
Catalytic Performance ◽  
Platinum Group Metals ◽  
Pt Catalyst ◽  
Electronic Density ◽  
Bimetallic Alloy ◽  
Screening Protocol

AbstractTo accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarities in the electronic density of states patterns were employed as a screening descriptor. Using first-principles calculations, we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of Pd. Our experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of Pd. Moreover, we discover a bimetallic (Ni-Pt) catalyst that has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.

scholarly journals Targeting the Main Protease of SARS‐CoV‐2: From the Establishment of High Throughput Screening to the Design of Tailored Inhibitors

2021 ◽  
Author(s):  
Julian Breidenbach ◽  
Carina Lemke ◽  
Thanigaimalai Pillaiyar ◽  
Laura Schäkel ◽  
Ghazl Al Hamwi ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Main Protease

scholarly journals Therapeutic Drugs Targeting 2019-nCoV Main Protease by High-Throughput Screening

2020 ◽  
Author(s):  
Yan Li ◽  
Jinyong Zhang ◽  
Ning Wang ◽  
Haibo Li ◽  
Yun Shi ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Binding Capacity ◽  
Effective Means ◽  
Clinical Applications ◽  
Therapeutic Drugs ◽  
Main Protease ◽  
Novel Coronavirus ◽  
Clinical Drug ◽  
Specific Inhibitors

Abstract2019 Novel Coronavirus (2019-nCoV) is a virus identified as the cause of the outbreak of pneumonia first detected in Wuhan, China. Investigations on the transmissibility, severity, and other features associated with this virus are ongoing. Currently, there is no vaccine or therapeutic antibody to prevent the infection, and more time is required to develop an effective immune strategy against the pathogen. In contrast, specific inhibitors targeting the key protease involved in replication and proliferation of the virus are the most effective means to alleviate the epidemic. The main protease of SARS-CoV is essential for the life cycle of the virus, which showed 96.1% of similarity with the main proteaseof 2019-nCoV, is considered to be an attractive target for drug development. In this study, we have identified 4 small molecular drugs with high binding capacity with SARS-CoV main protease by high-throughput screening based on the 8,000 clinical drug libraries, all these drugs have been widely used in clinical applications with guaranteed safety, which may serve as promising candidates to treat the infection of 2019-nCoV.

scholarly journals A Comparative High-Throughput Screening Protocol to Identify Entry Inhibitors of Enveloped Viruses

2013 ◽  
Vol 19 (1) ◽  
pp. 100-107 ◽  
Author(s):  
Juan Wang ◽  
Han Cheng ◽  
Kiira Ratia ◽  
Elizabeth Varhegyi ◽  
William G. Hendrickson ◽  
...  
Keyword(s):  
High Throughput ◽  
Viral Entry ◽  
High Throughput Screening ◽  
Marburg Virus ◽  
Lassa Virus ◽  
Viral Pathogens ◽  
Enveloped Viruses ◽  
Entry Inhibitors ◽  
Screening Protocol ◽  
Therapeutic Prevention

Emerging and reemerging human viral pathogens pose great public health concerns since therapeutics against these viruses are limited. Thus, there is an urgent need to develop novel drugs that can block infection of either a specific virus or a number of viruses. Viral entry is thought to be an ideal target for potential therapeutic prevention. One of the challenges of developing antivirals is that most of these viruses are highly pathogenic and therefore require high biosafety-level containment. In this study, we have adopted a comparative high-throughput screening protocol to identify entry inhibitors for three enveloped viruses (Marburg virus, influenza virus H5N1, and Lassa virus) using a human immunodeficiency virus–based pseudotyping platform. We demonstrate the utility of this approach by screening a small compound library and identifying putative entry inhibitors for these viruses. One major advantage of this protocol is to reduce the number of false positives in hit selection, and we believe that the protocol is useful for inhibitor screening for many enveloped viruses.

High-Throughput Screening Protocol for the Coupling Reactions of Aryl Halides Using a Colorimetric Chemosensor for Halide Ions

2016 ◽  
Vol 18 (8) ◽  
pp. 1720-1723 ◽  
Author(s):  
Min Sik Eom ◽  
Jieun Noh ◽  
Han-Sung Kim ◽  
Soyeon Yoo ◽  
Min Su Han ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Aryl Halides ◽  
Coupling Reactions ◽  
Halide Ions ◽  
Colorimetric Chemosensor ◽  
Screening Protocol

scholarly journals High-throughput screening and evaluation of repurposed drugs targeting the SARS-CoV-2 main protease

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Yan Li ◽  
Jinyong Zhang ◽  
Zilei Duan ◽  
Ning Wang ◽  
Xiangcheng Sun ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Main Protease ◽  
Repurposed Drugs

scholarly journals Virtual High Throughput Screening Based Prediction of Potential Drugs for COVID-19

2020 ◽  
Author(s):  
Sekhar Talluri
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Viral Infections ◽  
Genomic Sequence ◽  
Reproduction Number ◽  
Three Dimensional ◽  
Drug Repurposing ◽  
Dimensional Structure ◽  
Main Protease ◽  
Approved Drugs

SARS-CoV-2 is a betacoronavirus that was first identified during the Wuhan COVID-19 epidemic in 2019. It was listed as a potential global health threat by WHO due to high mortality, high basic reproduction number and lack of clinically approved drugs and vaccines for COVID-19. The genomic sequence of the virus responsible for COVID-19, as well as the experimentally determined three dimensional structure of the Main protease (Mpro) are available. The reported structure of the target Mpro was utilized in this study to identify potential drugs for COVID-19 using virtual high throughput screening. The results of this study confirm earlier preliminary reports based on studies of homologs that some of the drugs approved for treatment of other viral infections also have the potential for treatment of COVID-19. Approved anti-viral drugs that target proteases were ranked for potential effectiveness against COVID-19 and novel candidates for drug repurposing were identified.

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