☆ 4.7 Article

Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2-a molecular dynamic study

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Biochemistry & Molecular Biology

In-silico identification of new inhibitors for low-density lipoprotein 5receptor-related protein6 (LRP6)

Maryam Enayatkhani et al.

Summary: In this study, potential compounds for inhibiting LRP6 protein were identified using virtual screening methods. The validity of these compounds was further confirmed through molecular dynamics simulation and binding free energy calculations.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins

Saurabh Gupta et al.

Summary: In this study, a group of natural spice and herbal secondary metabolites (SMs) were screened, and it was found that some of these substances have higher inhibitory efficacy against SARS-CoV-2 and human target proteins. These identified SMs may be useful in the development of preventive nutraceuticals, food supplements, and antiviral drugs.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

Sourav Das et al.

Summary: This study used a blind molecular docking approach to identify potential inhibitors of the SARS-COV-2 main protease, with rutin showing the highest inhibitor efficiency. All studied molecules were able to bind to the active site of the main protease and were surrounded by other active site residues. Further wet-lab experimentation and clinical trials are needed for validation.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Peptide-like and small-molecule inhibitors against Covid-19

Suyash Pant et al.

Summary: The study identified potential protease inhibitors against SARS-CoV-2 using computational approaches, screening compounds from various databases and conducting docking and molecular dynamics simulations to find promising drugs.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Review Biochemistry & Molecular Biology

A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin

Anwarul Hasan et al.

Summary: This review discusses the interactions between the novel coronavirus SARS-CoV-2 and human cells, highlighting the role of important receptors like ACE-2 and furin in the virus invasion. It explores the potential inhibitory effects of compounds on the virus, as well as future prospects for drug development.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets

Saurabh K. Sinha et al.

Summary: The study investigated the potential of Saikosaponins in inhibiting SARS-CoV-2 by conducting computational molecular docking simulations. Saikosaponins U and V showed promising affinity towards key proteins involved in viral replication and host cell entry, suggesting them as potential candidates for further research and development.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective

Abdo A. Elfiky

Summary: This study used molecular modeling and dynamics simulations to test the binding affinity of various clinically approved drugs and drug candidates to SARS-CoV-2 RdRp. The results showed that several drugs demonstrated effective binding, with Setrobuvir, YAK and IDX-184 showing particularly promising results.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

I. Aanouz et al.

Summary: The new coronavirus, known as SARS-CoV-2, first appeared in Wuhan, China. Research is being done on natural herbal remedies, with three molecules showing potential as inhibitors against the coronavirus.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

In silico study the inhibition of angiotensin converting enzyme 2 receptor of COVID-19 by Ammoides verticillata components harvested from Western Algeria

Imane Abdelli et al.

Summary: The study focuses on screening an alternative drug to block ACE2 activity as a receptor for SARS-CoV-2, with Isothymol from Ammoides verticillata showing the best docking scores. This study suggests that Isothymol and other natural compounds could be potential inhibitors for the ACE2 receptor of SARS-CoV-2.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment

Subramanian Boopathi et al.

Summary: The world has faced several infectious disease outbreaks in the past two decades, with the novel coronavirus 2019 having a significant global impact. With millions infected and thousands dead, only a few Asian countries have managed to control the disease, but a second wave of infections is expected. Predicting inhibitors and targets for COVID-19 is urgent, with computer-aided drug design playing a crucial role in this process.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

Rajib Islam et al.

Summary: The study identified potential inhibitors against SARS-CoV-2 main protease from 40 antiviral phytochemicals via molecular docking and molecular dynamics simulations. A QSAR model was established to predict favorable binding energy, and the selected candidates were found to be safer inhibitors through ADMET analysis. The computational and statistical analysis supported the potential of these phytochemicals as antiviral agents against SARS-CoV-2.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease

Rakesh S. Joshi et al.

Summary: The study indicates structural divergence of the main protease (M-Pro) within the Coronaviridae family but with conserved structural features. Researchers identified several natural molecules, such as delta-viniferin, myricitrin, that strongly bind to SARS-CoV-2 M-Pro and other potential targets. This approach of multi-target-directed ligand identification may provide new avenues for drug discovery against SARS-CoV-2 infection.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Letter Biochemistry & Molecular Biology

Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19

Nisha Muralidharan et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Stilbene-based natural compounds as promising drug candidates against COVID-19

Hussain Mustatab Wahedi et al.

Summary: The study suggests that stilbenoid compounds, especially resveratrol, could be promising candidates for anti-COVID-19 drugs by disrupting the structure of the viral protein.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target

Umesh et al.

Summary: Chemical compounds from Indian spices, such as Carnosol, Arjunglucoside-I, and Rosmanol, have shown potential as inhibitors of SARS-CoV-2 main protease in molecular docking experiments. These compounds exhibit strong and stable binding affinity with the active site of SARS-CoV-2 Mpro, suggesting they could be promising candidates for anti-viral drugs against nCoV pending further validation through clinical trials.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach

Sukanth Kumar Enmozhi et al.

Summary: The SARS-CoV-2 virus has caused a global pandemic with over 1.2 million confirmed cases and nearly 65,000 deaths, leading to a search for effective treatments. Clinical trials are being conducted on antiviral drugs, but the lack of approved treatments highlights the need for novel compounds. Andrographolide from Andrographis paniculata shows promise as an inhibitor for SARS-CoV-2 main protease, with in silico studies suggesting good solubility, pharmacodynamics properties, and target accuracy.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)

Phulen Sarma et al.

Summary: This study targeted the RNA-binding N terminal domain of the N protein of coronavirus to identify possible inhibitors of RNA binding. Theophylline and pyrimidone derivatives were identified as potential inhibitors, opening up new avenues for in vitro validations of their RNA binding inhibition capabilities.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Homology modeling andin silicodesign of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes

Ammar D. Elmezayen et al.

Summary: In this study, protein models of HDAC5 and HDAC9 were constructed using homology modeling approach based on a template. The selected models were validated and subjected to molecular dynamic simulations, which indicated their stability and reliability for designing novel inhibitors targeting HDAC5 and HDAC9. The results obtained in this study could be valuable for future drug design efforts against these enzymes.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

添加到收藏夹

Editorial Material Pathology

Three Emerging Coronaviruses in Two Decades The Story of SARS, MERS, and Now COVID-19

Jeannette Guarner

AMERICAN JOURNAL OF CLINICAL PATHOLOGY (2020)

添加到收藏夹

Review Virology

Potential interventions for novel coronavirus in China: A systematic review

Lei Zhang et al.

JOURNAL OF MEDICAL VIROLOGY (2020)

添加到收藏夹

Editorial Material Medicine, General & Internal

COVID-19: what is next for public health?

David L. Heymann et al.

LANCET (2020)

添加到收藏夹

Review Chemistry, Medicinal

Marine Pharmacology in 2014-2015: Marine Compounds with Antibacterial, Antidiabetic, Antifungal, Anti -Inflammatory, Antiprotozoal, Antituberculosis, Antiviral, and Anthelmintic Activities; Affecting the Immune and Nervous Systems, and Other Miscellaneous Mechanisms of Action

Alejandro M. S. Mayer et al.

MARINE DRUGS (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Four ways researchers are responding to the COVID-19 outbreak

Amanda B. Keener

NATURE MEDICINE (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation

Daniel Wrapp et al.

SCIENCE (2020)

添加到收藏夹

Article Virology

Preliminary Identification of Potential Vaccine Targets for the COVID-19 Coronavirus (SARS-CoV-2) Based on SARS-CoV Immunological Studies

Syed Faraz Ahmed et al.

VIRUSES-BASEL (2020)

添加到收藏夹

Article Virology

Return of the Coronavirus: 2019-nCoV

Lisa E. Gralinski et al.

VIRUSES-BASEL (2020)

添加到收藏夹

Article Pharmacology & Pharmacy

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

Canrong Wu et al.

ACTA PHARMACEUTICA SINICA B (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Dynamics Insights Into the Gain of Flexibility by Helix-12 in ESR1 as a Mechanism of Resistance to Drugs in Breast Cancer Cell Lines

Abbas Khan et al.

FRONTIERS IN MOLECULAR BIOSCIENCES (2020)

添加到收藏夹

Review Chemistry, Medicinal

Marine Natural Products and Drug Resistance in Latent Tuberculosis

Muhammad Tahir Khan et al.

MARINE DRUGS (2019)

添加到收藏夹

Review Biochemistry & Molecular Biology

Novel Antiretroviral Structures from Marine Organisms

Karlo Wittine et al.

MOLECULES (2019)

添加到收藏夹

Review Pharmacology & Pharmacy

Drug Repurposing in Antiviral Research: A Current Scenario

Divyabharathi Mani et al.

JOURNAL OF YOUNG PHARMACISTS (2019)

添加到收藏夹

Article Computer Science, Software Engineering

ACPYPE update for nonuniform 1-4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS

Austen Bernardi et al.

SOFTWAREX (2019)

添加到收藏夹

Article Chemistry, Medicinal

Beyond the Rule of 5: Lessons Learned from AbbVie's Drugs and Compound Collection

David A. DeGoey et al.

JOURNAL OF MEDICINAL CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Medicinal

An Overview of Severe Acute Respiratory Syndrome-Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

Thanigaimalai Pillaiyar et al.

JOURNAL OF MEDICINAL CHEMISTRY (2016)

添加到收藏夹

Review Plant Sciences

Natural Products as Sources of New Drugs from 1981 to 2014

David J. Newman et al.

JOURNAL OF NATURAL PRODUCTS (2016)

添加到收藏夹

Review Microbiology

SARS and MERS: recent insights into emerging coronaviruses

Emmie de Wit et al.

NATURE REVIEWS MICROBIOLOGY (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

Role of Marine Natural Products in the Genesis of Antiviral Agents

Vedanjali Gogineni et al.

CHEMICAL REVIEWS (2015)

添加到收藏夹

Article Chemistry, Physical

Contact- and distance-based principal component analysis of protein dynamics

Matthias Ernst et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Medicinal

Statistical Research on the Bioactivity of New Marine Natural Products Discovered during the 28 Years from 1985 to 2012

Yiwen Hu et al.

MARINE DRUGS (2015)

添加到收藏夹

Review Chemistry, Medicinal

Potential Antiviral Agents from Marine Fungi: An Overview

Soheil Zorofchian Moghadamtousi et al.

MARINE DRUGS (2015)

添加到收藏夹

Review Biotechnology & Applied Microbiology

Antiviral Potential of Algae Polysaccharides Isolated from Marine Sources: A Review

Azin Ahmadi et al.

BIOMED RESEARCH INTERNATIONAL (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular weight-gyration radius relation of globular proteins: a comparison of light scattering, small-angle X-ray scattering and structure-based data

Detlef-M. Smilgies et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2015)

添加到收藏夹

Review Emergency Medicine

Pharmaceutical applications of cyanobacteria-A review

Subramaniyan Vijayakumar et al.

JOURNAL OF ACUTE MEDICINE (2015)

添加到收藏夹

Review Pharmacology & Pharmacy

Pocket-Based Drug Design: Exploring Pocket Space

Xiliang Zheng et al.

AAPS JOURNAL (2013)

添加到收藏夹

Article Chemistry, Medicinal

Recent Advances in Protein-Ligand Interactions: Molecular Dynamics Simulations and Binding Free Energy

Kshatresh Dutta Dubey et al.

CURRENT COMPUTER-AIDED DRUG DESIGN (2013)

添加到收藏夹

Article Chemistry, Physical

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

Daniel R. Roe et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Multidisciplinary Sciences

Discovery of Potent Broad Spectrum Antivirals Derived from Marine Actinobacteria

Avi Raveh et al.

PLOS ONE (2013)

添加到收藏夹

Review Biochemistry & Molecular Biology

A Historical Overview of Natural Products in Drug Discovery

Daniel A. Dias et al.

METABOLITES (2012)

添加到收藏夹

Review Chemistry, Medicinal

Antiviral Lead Compounds from Marine Sponges

Sunil Sagar et al.

MARINE DRUGS (2010)

添加到收藏夹

Review Chemistry, Medicinal

Potential Anti-HIV Agents from Marine Resources: An Overview

Thanh-Sang Vo et al.

MARINE DRUGS (2010)

添加到收藏夹

Review Biochemical Research Methods

Computational Analysis of Amino Acid Mutation: A Proteome Wide Perspective

Jiajia Chen et al.

CURRENT PROTEOMICS (2009)

添加到收藏夹

Review Chemistry, Medicinal

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

Santiago Vilar et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2008)

添加到收藏夹

Article Biochemistry & Molecular Biology

Radius of gyration as an indicator of protein structure compactness

M. Yu. Lobanov et al.

MOLECULAR BIOLOGY (2008)

添加到收藏夹

Article Chemistry, Medicinal

Discovery of potent Anti-SARS-CoV MPro inhibitors

Suzanne Sirois et al.

CURRENT COMPUTER-AIDED DRUG DESIGN (2007)

添加到收藏夹

Article Biochemistry & Molecular Biology

Anti-SARS drug screening by molecular docking

D. -Q. Wei et al.

AMINO ACIDS (2006)

添加到收藏夹

Article Biochemistry & Molecular Biology

Synthesis and activity of an octapeptide inhibitor designed for SARS coronavirus main proteinase

YR Gan et al.

PEPTIDES (2006)

添加到收藏夹

Article Biochemistry & Molecular Biology

Rapid peptide-based screening on the substrate specificity of severe acute respiratory syndrome (SARS) coronavirus 3C-like protease by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

LHM Chu et al.

PROTEIN SCIENCE (2006)

添加到收藏夹

Article Biochemistry & Molecular Biology

Design of wide-spectrum inhibitors targeting coronavirus main proteases

HT Yang et al.

PLOS BIOLOGY (2005)

添加到收藏夹

Review Biochemical Research Methods

Bioactive peptides from marine sources: pharmacological properties and isolation procedures

A Aneiros et al.

JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES (2004)

添加到收藏夹

Article Multidisciplinary Sciences

The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor

HT Yang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2003)

添加到收藏夹

Article Biochemistry & Molecular Biology

The Protein Data Bank

HM Berman et al.

NUCLEIC ACIDS RESEARCH (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.