☆ 4.6 Article

An Enhanced Hybrid Screening Approach to Identify Potent Inhibitors for the SARS-CoV-2 Main Protease From the NCI Compound Library

FRONTIERS IN CHEMISTRY (2022)

Related references

Note: Only part of the references are listed.

Article Biochemistry & Molecular Biology

Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations

Jishan Khan et al.

Summary: This study evaluated 25 natural compounds from Citrus limon against SARS-CoV2 main protease, with diosmetin showing the best docking values. DFT calculations indicated potential antiviral activity of diosmetin, quercetin, and eriodictoyl against the virus.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Add to Collection

Article Biology

Plant-Based Phytochemical Screening by Targeting Main Protease of SARS-CoV-2 to Design Effective Potent Inhibitors

Shafi Mahmud et al.

Summary: Virtual screening techniques were used to identify three potential antiviral drug candidates from Asian plants, which demonstrated promising pharmacological characteristics and biological activities in molecular dynamics simulations. The compounds showed stability and efficacy in binding to the target protein, suggesting their potential in developing effective drugs to treat COVID-19.

BIOLOGY-BASEL (2021)

Add to Collection

Article Chemistry, Medicinal

A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors**

Kai S. Yang et al.

Summary: This study developed a series of SARS-CoV-2 main protease inhibitors with high potency by forming reversible covalent bonds with the active site cysteine C145, showing potential as COVID-19 treatment options. The most potent compound, MPI3, demonstrated a Ki value of 8.3 nM. Inhibitor MPI5 and MPI8 completely prevented SARS-CoV-2-induced cytopathogenic effect in cells at low concentrations, surpassing some existing molecules under clinical investigation for COVID-19 treatment. Further exploration of chemical space is needed to develop SC2M(Pro) inhibitors with ultra-high antiviral potency.

CHEMMEDCHEM (2021)

Add to Collection

Article Biology

One Year of SARS-CoV-2: How Much Has the Virus Changed?

Santiago Vilar et al.

Summary: The study demonstrates that the SARS-CoV-2 virus proteins are mutating at different rates, with most viral proteins showing little mutational variability. The analysis reveals significant differences in mutation rates in terms of time and geography, but current vaccines and therapies are still likely to remain effective.

BIOLOGY-BASEL (2021)

Add to Collection

Article Biochemical Research Methods

A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico investigation

Ahmed Rakib et al.

Summary: Selenium plays a crucial role in immune functions and selenium compounds may inhibit the activity of the main protease produced by SARS-CoV-2. Certain selenocompounds showed potential binding affinities for SARS-CoV-2 M-pro, with ethaselen identified as a promising anti-COVID-19 drug candidate.

BRIEFINGS IN BIOINFORMATICS (2021)

Add to Collection

Article Multidisciplinary Sciences

Bepridil is potent against SARS-CoV-2 in vitro

Erol C. Vatansever et al.

Summary: Through computational docking analysis, several FDA/EMA-approved drugs were found to inhibit the main protease of SARS-CoV-2, with three drugs showing strong antiviral activity by interfering with viral entry into host cells and inhibiting viral proteins in infected cells, especially bepridil demonstrating significant anti-SARS-CoV-2 activity in cell experiments.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study

Shafi Mahmud et al.

Summary: This study extracted phytochemicals from Avicennia officinalis and identified four compounds with potential inhibitory effects against the main protease of SARS-CoV-2. The compounds showed high antioxidant activities and low cytotoxicity, but further validation is needed to confirm their efficacy.

MOLECULES (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD

Thamer A. Bouback et al.

Summary: Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious and lethal virus, researchers have identified three natural compounds as potential antiviral candidates against MERS-CoV by targeting S1-NTD through structure-based pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulations.

MOLECULES (2021)

Add to Collection

Article Multidisciplinary Sciences

Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay

Woo Dae Jang et al.

Summary: The study team successfully identified 15 and 23 potential repurposed drugs for COVID-19 from 6,218 approved and clinical trial drugs, with seven of them showing the ability to inhibit SARS-CoV-2 replication in Vero cells. Additionally, three drug combinations exhibited strong synergistic effects in inhibiting SARS-CoV-2, improving antiviral efficacy and reducing the risk of drug toxicity.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Add to Collection

Review Microbiology

Coronavirus biology and replication: implications for SARS-CoV-2

Philip V'kovski et al.

Summary: This review discusses key aspects of coronavirus biology and their implications for SARS-CoV-2 infections, treatment, and prevention strategies. Understanding virus-host interactions at the molecular level is crucial for developing effective intervention strategies. Summarizing the discoveries of SARS-CoV-2 infection and comparing it with other coronaviruses will support future preparedness and combat strategies.

NATURE REVIEWS MICROBIOLOGY (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Learning from the Past: Possible Urgent Prevention and Treatment Options for Severe Acute Respiratory Infections Caused by 2019-nCoV

Jared S. Morse et al.

CHEMBIOCHEM (2020)

Add to Collection

Review Medicine, General & Internal

The COVID-19 Pandemic: A Comprehensive Review of Taxonomy, Genetics, Epidemiology, Diagnosis, Treatment, and Control

Yosra A. Helmy et al.

JOURNAL OF CLINICAL MEDICINE (2020)

Add to Collection

Article Multidisciplinary Sciences

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

Zhenming Jin et al.

NATURE (2020)

Add to Collection

Article Biochemistry & Molecular Biology

Biochemical and Computational Approach of Selected Phytocompounds fromTinospora crispain the Management of COVID-19

Ahmed Rakib et al.

MOLECULES (2020)

Add to Collection

Article Endocrinology & Metabolism

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2): An overview of viral structure and host response

Indwiani Astuti et al.

DIABETES & METABOLIC SYNDROME-CLINICAL RESEARCH & REVIEWS (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Open Babel: An open chemical toolbox

Noel M. O'Boyle et al.

JOURNAL OF CHEMINFORMATICS (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading

Oleg Trott et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Add to Collection

Article Chemistry, Multidisciplinary

AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility

Garrett M. Morris et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Add to Collection

Review Oncology

Developmental Therapeutics Program at the NCI: molecular target and drug discovery process

M Monga et al.

LEUKEMIA (2002)

Add to Collection

© Peeref 2019-2024. All rights reserved.