Design, Synthesis and Evaluation of Fused Bicyclo[2.2.2]octene as a Potential Core Scaffold for the Non-Covalent Inhibitors of SARS-CoV-2 3CLpro Main Protease

ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19

(2021) Zeynab Fakhar et al.   Scientific Reports

Role of Alicyclic Conformation-Isomerization in the Photomechanical Performance of Azobenzene-Functionalized Cross-Linked Polyimides Containing Tetra-Substituted Cyclohexane Moieties

(2021) David H. Wang et al.   ACS Macro Letters

Potential anti-COVID-19 agents, cepharanthine and nelfinavir, and their usage for combination treatment

(2021) Hirofumi Ohashi et al.   iScience

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

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

A pneumonia outbreak associated with a new coronavirus of probable bat origin

(2020) Peng Zhou et al.   NATURE

Next generation 3D pharmacophore modeling

(2020) David Schaller et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms

(2020) Bodee Nutho et al.   BIOCHEMISTRY

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

(2020) Zhenming Jin et al.   NATURE

A Trial of Lopinavir–Ritonavir in Adults Hospitalized with Severe Covid-19

(2020) Bin Cao et al.   NEW ENGLAND JOURNAL OF MEDICINE

Atazanavir, alone or in combination with ritonavir, inhibits SARS-CoV-2 replication and pro-inflammatory cytokine production

(2020) Natalia Fintelman-Rodrigues et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

COVID-19: Drug Targets and Potential Treatments

(2020) Carmen Gil et al.   JOURNAL OF MEDICINAL CHEMISTRY

Does lopinavir really inhibit SARS-CoV-2?

(2020) Dario Cattaneo et al.   PHARMACOLOGICAL RESEARCH

Supramolecular Diversity of Oxabicyclo[2.2.2]octenes Formed between Substituted 2H-Pyran-2-ones and Vinyl-Moiety-Containing Dienophiles

(2020) Krištof Kranjc et al.   Symmetry-Basel

A Comprehensive Review on Current Advances in Peptide Drug Development and Design

(2019) Andy Chi-Lung Lee et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Designing Peptidomimetics

(2018) Juan J. Perez   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

(2018) Veronica Salmaso et al.   Frontiers in Pharmacology

Drug repurposing: progress, challenges and recommendations

(2018) Sudeep Pushpakom et al.   NATURE REVIEWS DRUG DISCOVERY

Dianhydrides of 1(4)-substituted 7,8-diphenylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acids

(2017) Irina V. Mikhura et al.   MENDELEEV COMMUNICATIONS

Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-coupled Receptor

(2016) Andreas Bock et al.   JOURNAL OF BIOLOGICAL 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

4,6-Substituted-1,3,5-triazin-2(1H)-ones as monocyclic catalytic inhibitors of human DNA topoisomerase IIα targeting the ATP binding site

(2015) Barbara Pogorelčnik et al.   BIOORGANIC & MEDICINAL CHEMISTRY

An Unexpected Double Diels-Alder Reaction of (E)-2-Bromo-4-aryl-1,3-pentadiene Involving [1,5]-Hydrogen Migration and HBr Elimination: Synthesis of Bicyclo[2.2.2]octene Derivatives

(2015) Pingping Huang et al.   Chemistry-An Asian Journal

Protein Flexibility in Drug Discovery: From Theory to Computation

(2015) Rosa Buonfiglio et al.   ChemMedChem

The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes

(2015) Jérémie Mortier 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

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

(2014) Rolf Hilgenfeld   FEBS Journal

Conformational restriction: an effective tactic in 'follow-on'-based drug discovery

(2014) Zengjun Fang et al.   Future Medicinal Chemistry

Design & synthesis of 2-(substituted aryloxy)-5-(substituted benzylidene)-3-phenyl-2,5-dihydro-1H-[1,2,4] triazin-6-one as potential anticonvulsant agents

(2010) Darpan Kaushik et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Effect of Ring Size on theExo/EndoSelectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones

(2009) Kris̆tof Kranjc et al.   JOURNAL OF ORGANIC CHEMISTRY

The ITQ-37 mesoporous chiral zeolite

(2009) Junliang Sun et al.   NATURE

Synthesis of the Ti−Silicate Form of BEC Polymorph of β-Zeolite Assisted by Molecular Modeling

(2008) Manuel Moliner et al.   Journal of Physical Chemistry C