Exploration of natural compounds with anti-SARS-CoV-2 activity via inhibition of SARS-CoV-2 Mpro

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

(2020) Jared S. Morse et al.   CHEMBIOCHEM

Detection of 2019 novel coronavirus (2019-nCoV) by real-time RT-PCR

(2020) Victor M Corman et al.   Eurosurveillance

Anti-Dengue infectivity evaluation of bioflavonoid from Azadirachta indica by dengue virus serine protease inhibition

(2020) Vivek Dhar Dwivedi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

(2020) Roujian Lu et al.   LANCET

Therapeutic options for the 2019 novel coronavirus (2019-nCoV)

(2020) Guangdi Li et al.   NATURE REVIEWS DRUG DISCOVERY

Outbreak of a novel coronavirus

(2020) Andrea Du Toit   NATURE REVIEWS MICROBIOLOGY

The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2

(2020)   Nature Microbiology

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

(2020) Zhenming Jin et al.   NATURE

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

(2020) Linlin Zhang et al.   SCIENCE

DenvInD: dengue virus inhibitors database for clinical and molecular research

(2020) Vivek Dhar Dwivedi et al.   BRIEFINGS IN BIOINFORMATICS

From SARS to SARS-CoV-2, insights on structure, pathogenicity and immunity aspects of pandemic human coronaviruses

(2020) Nikhil Kirtipal et al.   INFECTION GENETICS AND EVOLUTION

High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2

(2020) Olujide O. Olubiyi et al.   MOLECULES

Bioactive natural compounds against human coronaviruses: a review and perspective

(2020) Yanfang Xian et al.   Acta Pharmaceutica Sinica B

A Perspective on Emerging Therapeutic Interventions for COVID-19

(2020) Muhammad Torequl Islam et al.   Frontiers in Public Health

Transmission of COVID-19 virus by droplets and aerosols: A critical review on the unresolved dichotomy

(2020) Mahesh Jayaweera et al.   ENVIRONMENTAL RESEARCH

Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations

(2020) Shiv Bharadwaj et al.   LIFE SCIENCES

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

(2019) Ercheng Wang et al.   CHEMICAL REVIEWS

Trichormamide C Structural Confirmation through Total Synthesis and Extension to Analogs

(2019) Laurine Darcel et al.   ORGANIC LETTERS

Integrating molecular probes and molecular dynamics to reveal binding modes of GLUT5 activatory and inhibitory ligands

(2018) Jon Ainsley et al.   CHEMICAL COMMUNICATIONS

Origin and evolution of pathogenic coronaviruses

(2018) Jie Cui et al.   NATURE REVIEWS MICROBIOLOGY

Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA)

(2017) Christian Kramer et al.   JOURNAL OF MEDICINAL CHEMISTRY

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

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

(2016) Thanigaimalai Pillaiyar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Counting on natural products for drug design

(2016) Tiago Rodrigues et al.   Nature Chemistry

Coronaviruses — drug discovery and therapeutic options

(2016) Alimuddin Zumla et al.   NATURE REVIEWS DRUG DISCOVERY

Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

(2015) Zeynep Demircioğlu et al.   JOURNAL OF MOLECULAR STRUCTURE

MTiOpenScreen: a web server for structure-based virtual screening

(2015) Céline M. Labbé et al.   NUCLEIC ACIDS RESEARCH

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case

(2014) Francisco Adasme-Carreño et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure-Activity Relationship Study of Biflavonoids on the Dengue Virus Polymerase DENV-NS5 RdRp

(2013) Paul Coulerie et al.   PLANTA MEDICA

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid

(2012) Mehmet Karabacak et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Inhibition of fatty acid synthase by amentoflavone reduces coxsackievirus B3 replication

(2011) Steffi Wilsky et al.   ARCHIVES OF VIROLOGY

A comparison of crystallographic and DFT optimized geometries on two taxane diterpenoids and docking studies with phospholipase A2

(2011) Umesh Yadava et al.   MEDICINAL CHEMISTRY RESEARCH

Biflavonoids from Torreya nucifera displaying SARS-CoV 3CLpro inhibition

(2010) Young Bae Ryu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coronaviruses post-SARS: update on replication and pathogenesis

(2009) Stanley Perlman et al.   NATURE REVIEWS MICROBIOLOGY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH