Blue Biotechnology: Computational Screening of Sarcophyton Cembranoid Diterpenes for SARS-CoV-2 Main Protease Inhibition

The roles of signaling pathways in SARS-CoV-2 infection; lessons learned from SARS-CoV and MERS-CoV

(2021) Nima Hemmat et al.   ARCHIVES OF VIROLOGY

In Silico Evaluation of Prospective Anti-COVID-19 Drug Candidates as Potential SARS-CoV-2 Main Protease Inhibitors

(2021) Mahmoud A. A. Ibrahim et al.   PROTEIN JOURNAL

Natural products in drug discovery: advances and opportunities

(2021) Atanas G. Atanasov et al.   NATURE REVIEWS DRUG DISCOVERY

In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (Mpro) Inhibitors

(2021) Mahmoud A. A. Ibrahim et al.   MOLECULES

Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study

(2021) Mahmoud A.A. Ibrahim et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Emerging coronaviruses: Genome structure, replication, and pathogenesis

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

Chemical Diversity in Species Belonging to Soft Coral Genus Sacrophyton and Its Impact on Biological Activity: A Review

(2020) Yasmin A. Elkhawas et al.   Marine Drugs

Coronavirus puts drug repurposing on the fast track

(2020) Charlotte Harrison   NATURE BIOTECHNOLOGY

Functional assessment of cell entry and receptor usage for SARS-CoV-2 and other lineage B betacoronaviruses

(2020) Michael Letko et al.   Nature Microbiology

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

Imbalanced Host Response to SARS-CoV-2 Drives Development of COVID-19

(2020) Daniel Blanco-Melo et al.   CELL

Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

(2020) Junmei Wang   Journal of Chemical Information and Modeling

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

(2020) Zhenming Jin et al.   NATURE

ACE2: The key Molecule for Understanding the Pathophysiology of Severe and Critical Conditions of COVID-19: Demon or Angel?

(2020) Li Xiao et al.   Viruses-Basel

Coughs and Sneezes: Their Role in Transmission of Respiratory Viral Infections, Including SARS-CoV-2

(2020) Rajiv Dhand et al.   AMERICAN JOURNAL OF RESPIRATORY AND CRITICAL CARE MEDICINE

A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0

(2020) Silvia Gervasoni et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Natural-like products as potential SARS-CoV-2 Mpro inhibitors: in-silico drug discovery

(2020) Mahmoud A. A. Ibrahim et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors

(2020) Mahmoud A. A. Ibrahim et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

p38 MAPK inhibition: A promising therapeutic approach for COVID-19

(2020) Joseph M. Grimes et al.   JOURNAL OF MOLECULAR AND CELLULAR CARDIOLOGY

Antiviral Activity and Safety of Darunavir/Cobicistat for the Treatment of COVID-19

(2020) Jun Chen et al.   Open Forum Infectious Diseases

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method

(2020) Milan Sencanski et al.   MOLECULES

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

(2020) Sabri Ahmed Cherrak et al.   PLoS One

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

Anti‐colorectal cancer targets of resveratrol and biological molecular mechanism: Analyses of network pharmacology, human and experimental data

(2019) Rong Li et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

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

MERS, SARS and other coronaviruses as causes of pneumonia

(2017) Yudong Yin et al.   RESPIROLOGY

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational protein–ligand docking and virtual drug screening with the AutoDock suite

(2016) Stefano Forli et al.   Nature Protocols

InteractiVenn: a web-based tool for the analysis of sets through Venn diagrams

(2015) Henry Heberle et al.   BMC BIOINFORMATICS

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

Marketed Marine Natural Products in the Pharmaceutical and Cosmeceutical Industries: Tips for Success

(2014) Ana Martins et al.   Marine Drugs

Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations

(2013) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Trochelioid A and B, new cembranoid diterpenes from the Red Sea soft coral Sarcophyton trocheliophorum

(2013) Mohamed-Elamir F. Hegazy et al.   Phytochemistry Letters

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

(2012) Mingyun Shen et al.   Journal of Cheminformatics

Training Signaling Pathway Maps to Biochemical Data with Constrained Fuzzy Logic: Quantitative Analysis of Liver Cell Responses to Inflammatory Stimuli

(2011) Melody K. Morris et al.   PLoS Computational Biology

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Inhibition of human coronavirus 229E infection in human epithelial lung cells (L132) by chloroquine: Involvement of p38 MAPK and ERK

(2007) Masakazu Kono et al.   ANTIVIRAL RESEARCH