Natural Polyphenols Inhibit the Dimerization of the SARS-CoV-2 Main Protease: The Case of Fortunellin and Its Structural Analogs

SARS-CoV-2 Mpro inhibitors with antiviral activity in a transgenic mouse model

(2021) Jingxin Qiao et al.   SCIENCE

p‐cymene impairs SARS‐CoV‐2 and Influenza A (H1N1) viral replication: In silico predicted interaction with SARS‐CoV‐2 nucleocapsid protein and H1N1 nucleoprotein

(2021) Athanasios Panagiotopoulos et al.   Pharmacology Research & Perspectives

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

Structural and Evolutionary Analysis Indicate That the SARS-CoV-2 Mpro Is a Challenging Target for Small-Molecule Inhibitor Design

(2020) Maria Bzówka et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Exploration of Free Energy Surfaces Across a Membrane Channel Using Metadynamics and Umbrella Sampling

(2020) Vinaya Kumar Golla et al.   Journal of Chemical Theory and Computation

In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2’s Main Protease

(2020) Tien Huynh et al.   Journal of Physical Chemistry Letters

Clinical course and risk factors for mortality of adult inpatients with COVID-19 in Wuhan, China: a retrospective cohort study

(2020) Fei Zhou et al.   LANCET

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

Targeting the Dimerization of the Main Protease of Coronaviruses: A Potential Broad-Spectrum Therapeutic Strategy

(2020) Bhupesh Goyal et al.   ACS Combinatorial Science

Rhoifolin Alleviates Inflammation of Acute Inflammation Animal Models and LPS-Induced RAW264.7 Cells via IKKβ/NF-κB Signaling Pathway

(2020) Jiaqi Fang et al.   INFLAMMATION

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

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

Six months of coronavirus: the mysteries scientists are still racing to solve

(2020) Ewen Callaway et al.   NATURE

A simple open source bioinformatic methodology for initial exploration of GPCR ligands’ agonistic/antagonistic properties

(2020) Athanasios A. Panagiotopoulos et al.   Pharmacology Research & Perspectives

Inhibition of SARS-CoV 3CL protease by flavonoids

(2019) Seri Jo et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Markov State Models: From an Art to a Science

(2018) Brooke E. Husic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transcription Factor NRF2 as a Therapeutic Target for Chronic Diseases: A Systems Medicine Approach

(2018) Antonio Cuadrado et al.   PHARMACOLOGICAL REVIEWS

Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulations

(2017) Antonija Kuzmanic et al.   eLife

Phenolic content, antioxidant activity and effective compounds of kumquat extracted by different solvents

(2016) Shyi-Neng Lou et al.   FOOD CHEMISTRY

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

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models

(2015) Martin K. Scherer et al.   Journal of Chemical Theory and Computation

The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins

(2015) Dima Kozakov et al.   Nature Protocols

Markov state models of biomolecular conformational dynamics

(2014) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

From SARS to MERS: crystallographic studies on coronaviral proteases enable antiviral drug design

(2014) Rolf Hilgenfeld   FEBS Journal

In vitro and in vivo antioxidant activities of a flavonoid isolated from celery (Apium graveolens L. var. dulce)

(2013) Peng Li et al.   Food & Function

Markov models of molecular kinetics: Generation and validation

(2011) Jan-Hendrik Prinz et al.   JOURNAL OF CHEMICAL PHYSICS

Mutation of Asn28 Disrupts the Dimerization and Enzymatic Activity of SARS 3CLpro,

(2010) Jennifer Barrila et al.   BIOCHEMISTRY

Insulin-Mimetic Action of Rhoifolin and Cosmosiin Isolated fromCitrus grandis(L.) Osbeck Leaves: Enhanced Adiponectin Secretion and Insulin Receptor Phosphorylation in 3T3-L1 Cells

(2009) Yerra Koteswara Rao et al.   Evidence-based Complementary and Alternative Medicine

Anti-Influenza Virus Activities of Flavonoids from the Medicinal PlantElsholtzia rugulosa

(2008) Ai-Lin Liu et al.   PLANTA MEDICA