Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors
出版年份 2020 全文链接
标题
Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors
作者
关键词
-
出版物
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume -, Issue -, Pages 1-10
出版商
Informa UK Limited
发表日期
2020-06-23
DOI
10.1080/07391102.2020.1780946
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Drug Development and Medicinal Chemistry Efforts toward SARS‐Coronavirus and Covid‐19 Therapeutics
- (2020) Arun K. Ghosh et al. ChemMedChem
- Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus
- (2020) Akinwunmi O. Adeoye et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study
- (2020) Sourav Das et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Peptide-like and small-molecule inhibitors against Covid-19
- (2020) Suyash Pant et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach
- (2020) Lovika Mittal et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin
- (2020) Anwarul Hasan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets
- (2020) Saurabh K. Sinha et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CLpro): an in silico screening of alkaloids and terpenoids from African medicinal plants
- (2020) Gideon A. Gyebi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach
- (2020) Saurov Mahanta et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2′-O-ribose methyltransferase
- (2020) Rameez Jabeer Khan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Covid-19 induced superimposed bacterial infection
- (2020) Mohamed A. Hendaus et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem)
- (2020) Subhomoi Borkotoky et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective
- (2020) Abdo A. Elfiky JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations
- (2020) I. Aanouz et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Synergistic effect of Vitamin D and Remdesivir can fight COVID-19
- (2020) Aditya Arya et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors
- (2020) Vijay Kumar Bhardwaj et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment
- (2020) Subramanian Boopathi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach
- (2020) Salman Ali Khan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- First comprehensive computational analysis of functional consequences of TMPRSS2 SNPs in susceptibility to SARS-CoV-2 among different populations
- (2020) Alireza Paniri et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease
- (2020) Rakesh S. Joshi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures
- (2020) Durgesh Kumar et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Truncated human angiotensin converting enzyme 2; a potential inhibitor of SARS-CoV-2 spike glycoprotein and potent COVID-19 therapeutic agent
- (2020) Abdul Basit et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replication
- (2020) Naún Lobo-Galo et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2—a molecular dynamic study
- (2020) Muhammad Tahir Khan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19
- (2020) Nisha Muralidharan et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2
- (2020) Khattab Al-Khafaji et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Stilbene-based natural compounds as promising drug candidates against COVID-19
- (2020) Hussain Mustatab Wahedi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes
- (2020) Ammar D. Elmezayen et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel
- (2020) Manoj Kumar Gupta et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study
- (2020) Maryam Enayatkhani et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Using X-ray images and deep learning for automated detection of coronavirus disease
- (2020) Khalid El Asnaoui et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach
- (2020) Sukanth Kumar Enmozhi et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Novel guanosine derivatives against MERS CoV polymerase: An in silico perspective
- (2020) Abdo A. Elfiky et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)
- (2020) Phulen Sarma et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease
- (2020) Chinmayee Choudhury JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- The expression level of angiotensin-converting enzyme 2 determines the severity of COVID-19: lung and heart tissue as targets
- (2020) Mohammad Mahdi Nejadi Babadaei et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Antiviral Effects of Probiotic metabolites on COVID-19
- (2020) Firoz Anwar et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Remdesivir in the treatment of coronavirus disease 2019 (COVID-19): a simplified summary
- (2020) Mohamed A. Hendaus JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Exploring the structural aspects of ureido-amino acid-based APN inhibitors: a validated comparative multi-QSAR modelling study
- (2020) S. Banerjee et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- A systematic review on use of aminoquinolines for the therapeutic management of COVID-19: Efficacy, safety and clinical trials
- (2020) Vaishali M. Patil et al. LIFE SCIENCES
- Good and Bad Molecular fingerprints for human rhinovirus 3C protease inhibition: Identification, validation and application in designing of new inhibitors through Monte Carlo-based QSAR study
- (2019) Sanskar Jain et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Virtual Compound Libraries in Computer-Assisted Drug Discovery
- (2019) Niek van Hilten et al. Journal of Chemical Information and Modeling
- Synthesis, anticancer activity, structure–activity relationship and binding mode of interaction studies of substituted pentanoic acids
- (2019) Sanchita Dutta et al. Future Medicinal Chemistry
- Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked Across Large Datasets
- (2019) Deepak Bandyopadhyay et al. Journal of Chemical Information and Modeling
- Disulfiram can inhibit MERS and SARS coronavirus papain-like proteases via different modes
- (2018) Min-Han Lin et al. ANTIVIRAL RESEARCH
- Design of Aminopeptidase N Inhibitors as Anti-cancer Agents
- (2018) Sk. Abdul Amin et al. JOURNAL OF MEDICINAL CHEMISTRY
- CORAL: building up QSAR models for the chromosome aberration test
- (2018) Andrey A. Toropov et al. SAUDI JOURNAL OF BIOLOGICAL SCIENCES
- A pentanoic acid derivative targeting matrix metalloproteinase-2 (MMP-2) induces apoptosis in a chronic myeloid leukemia cell line
- (2017) Avinaba Mukherjee et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
- (2017) Pavel Polishchuk Journal of Chemical Information and Modeling
- SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
- (2017) Antoine Daina et al. Scientific Reports
- Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays
- (2016) Nilanjan Adhikari et al. BIOORGANIC & MEDICINAL CHEMISTRY
- The SARS-coronavirus papain-like protease: Structure, function and inhibition by designed antiviral compounds
- (2015) Yahira M. Báez-Santos et al. ANTIVIRAL RESEARCH
- Thiopurine analogs and mycophenolic acid synergistically inhibit the papain-like protease of Middle East respiratory syndrome coronavirus
- (2015) Kai-Wen Cheng et al. ANTIVIRAL RESEARCH
- A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL
- (2015) A.P. Toropova et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors
- (2014) Apilak Worachartcheewan et al. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
- X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases
- (2014) Yahira M. Báez-Santos et al. JOURNAL OF MEDICINAL CHEMISTRY
- QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells
- (2013) Andrey A. Toropov et al. CHEMOSPHERE
- Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors
- (2013) Amit K. Halder et al. MOLECULAR DIVERSITY
- Tanshinones as selective and slow-binding inhibitors for SARS-CoV cysteine proteases
- (2012) Ji-Young Park et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers
- (2012) Rima Hajjo et al. JOURNAL OF MEDICINAL CHEMISTRY
- Yeast Based Small Molecule Screen for Inhibitors of SARS-CoV
- (2011) Matthew Frieman et al. PLoS One
- Severe Acute Respiratory Syndrome Coronavirus Papain-like Novel Protease Inhibitors: Design, Synthesis, Protein−Ligand X-ray Structure and Biological Evaluation
- (2010) Arun K. Ghosh et al. JOURNAL OF MEDICINAL CHEMISTRY
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
- (2009) Oleg Trott et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Structure-Based Design, Synthesis, and Biological Evaluation of a Series of Novel and Reversible Inhibitors for the Severe Acute Respiratory Syndrome−Coronavirus Papain-Like Protease
- (2009) Arun K. Ghosh et al. JOURNAL OF MEDICINAL CHEMISTRY
- Thiopurine analogues inhibit papain-like protease of severe acute respiratory syndrome coronavirus
- (2008) Chi-Yuan Chou et al. BIOCHEMICAL PHARMACOLOGY
- A noncovalent class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication
- (2008) K. Ratia et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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