Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study

Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis

(2021) Rupesh Chikhale et al.   MOLECULAR DIVERSITY

In silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike RBD: Targets for COVID-19

(2021) Divya M. Teli et al.   Frontiers in Molecular Biosciences

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

(2021) Ahmed Rakib et al.   BRIEFINGS IN BIOINFORMATICS

Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease

(2021) Hylemariam Mihiretie Mengist et al.   Frontiers in Chemistry

Prospective Role of Peptide-Based Antiviral Therapy Against the Main Protease of SARS-CoV-2

(2021) Shafi Mahmud et al.   Frontiers in Molecular Biosciences

Genome Composition and Divergence of the Novel Coronavirus (2019-nCoV) Originating in China

(2020) Aiping Wu et al.   Cell Host & Microbe

Emerging coronaviruses: Genome structure, replication, and pathogenesis

(2020) Yu Chen et al.   JOURNAL OF MEDICAL VIROLOGY

The outbreak of COVID-19

(2020) Yi-Chi Wu et al.   Journal of the Chinese Medical Association

Genomic characterisation and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding

(2020) Roujian Lu et al.   LANCET

Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

(2020) Chaolin Huang et al.   LANCET

Clinical Characteristics of Coronavirus Disease 2019 in China

(2020) Wei-jie Guan et al.   NEW ENGLAND JOURNAL OF MEDICINE

Systematic Comparison of Two Animal-to-Human Transmitted Human Coronaviruses: SARS-CoV-2 and SARS-CoV

(2020) Jiabao Xu et al.   Viruses-Basel

Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: Possible therapeutic implication in COVID-19

(2020) Anas Shamsi et al.   BIOSCIENCE REPORTS

A Review of Coronavirus Disease-2019 (COVID-19)

(2020) Tanu Singhal   INDIAN JOURNAL OF PEDIATRICS

Antiviral Peptides: Identification and Validation

(2020) Garima Agarwal et al.   International Journal of Peptide Research and Therapeutics

Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

(2020) Anh-Tien Ton et al.   Molecular Informatics

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

(2020) Zhenming Jin et al.   NATURE

Rapid repurposing of drugs for COVID-19

(2020) R. Kiplin Guy et al.   SCIENCE

Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

(2020) Wenhao Dai et al.   SCIENCE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

Substantial undocumented infection facilitates the rapid dissemination of novel coronavirus (SARS-CoV-2)

(2020) Ruiyun Li et al.   SCIENCE

SARS-CoV-2/COVID-19: Viral Genomics, Epidemiology, Vaccines, and Therapeutic Interventions

(2020) Mohammed Uddin et al.   Viruses-Basel

Breakthrough: Chloroquine phosphate has shown apparent efficacy in treatment of COVID-19 associated pneumonia in clinical studies

(2020) Jianjun Gao et al.   BioScience Trends

Repurposing antimalarials and other drugs for COVID-19

(2020) Patricia Schlagenhauf et al.   Travel Medicine and Infectious Disease

Topological analysis of SARS CoV-2 main protease

(2020) Ernesto Estrada   CHAOS

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

(2020) Mohamed Hagar et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Discovery of New Hydroxyethylamine Analogs against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies

(2020) Sumit Kumar et al.   Journal of Chemical Information and Modeling

SARS-CoV-2 Main Protease: A Molecular Dynamics Study

(2020) Dimas Suárez et al.   Journal of Chemical Information and Modeling

Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy

(2020) Taj Mohammad et al.   VIRUS RESEARCH

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

(2020) Daniel W. Kneller et al.   Nature Communications

Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach

(2020) Ahmad Abu Turab Naqvi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A molecular docking study repurposes FDA approved iron oxide nanoparticles to treat and control COVID-19 infection

(2020) Yasmin Abo-zeid et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19

(2020) Ananta Swargiary et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach

(2020) Ranabir Majumder et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study

(2020) Nayim Sepay et al.   JOURNAL OF MOLECULAR STRUCTURE

Identification and in silico molecular modelling study of newly isolated Bacillus subtilis SI-18 strain against S9 protein of Rhizoctonia solani

(2020) Md. Samiul Islam et al.   Arabian Journal of Chemistry

Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation

(2020) Seketoulie Keretsu et al.   Scientific Reports

Genome-wide analysis of SARS-CoV-2 virus strains circulating worldwide implicates heterogeneity

(2020) M. Rafiul Islam et al.   Scientific Reports

Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening

(2020) Ashraf Ahmed Ali Abdusalam et al.   Frontiers in Molecular Biosciences

Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

(2020) Shafi Mahmud et al.   BRIEFINGS IN BIOINFORMATICS

DRAMP 2.0, an updated data repository of antimicrobial peptides

(2019) Xinyue Kang et al.   Scientific Data

Application of molecular docking for the degradation of organic pollutants in the environmental remediation: A review

(2018) Zhifeng Liu et al.   CHEMOSPHERE

Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitors

(2018) Sarmistha Mitra et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors

(2017) Damian Bartuzi et al.   MOLECULES

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery

(2017) Dario Gioia et al.   MOLECULES

Computational investigation of curcumin, a natural polyphenol that inhibits the destabilization and the aggregation of human SOD1 mutant (Ala4Val)

(2016) E. Srinivasan et al.   RSC Advances

Middle East Respiratory Syndrome Coronavirus: Another Zoonotic Betacoronavirus Causing SARS-Like Disease

(2015) Jasper F. W. Chan et al.   CLINICAL MICROBIOLOGY REVIEWS

Peptide therapeutics: current status and future directions

(2015) Keld Fosgerau et al.   DRUG DISCOVERY TODAY

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

New ways to boost molecular dynamics simulations

(2015) Elmar Krieger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AllerTOP v.2—a server for in silico prediction of allergens

(2014) Ivan Dimitrov et al.   JOURNAL OF MOLECULAR MODELING

AllergenFP: allergenicity prediction by descriptor fingerprints

(2013) I. Dimitrov et al.   BIOINFORMATICS

AllerTOP - a server for in silico prediction of allergens

(2013) Ivan Dimitrov et al.   BMC BIOINFORMATICS

Interspecies transmission and emergence of novel viruses: lessons from bats and birds

(2013) Jasper Fuk-Woo Chan et al.   TRENDS IN MICROBIOLOGY

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

The Medicinal Chemistry of Peptides

(2009) J. Nestor Jr.   CURRENT MEDICINAL CHEMISTRY

FireDock: a web server for fast interaction refinement in molecular docking

(2008) E. Mashiach et al.   NUCLEIC ACIDS RESEARCH