Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Computers and viral diseases. Preliminary bioinformatics studies on the design of a synthetic vaccine and a preventative peptidomimetic antagonist against the SARS-CoV-2 (2019-nCoV, COVID-19) coronavirus

(2020) B. Robson   COMPUTERS IN BIOLOGY AND MEDICINE

Emerging coronaviruses: Genome structure, replication, and pathogenesis

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

Structural changes induced by substitution of amino acid 129 in the coat protein of Cucumber mosaic virus

(2020) Vijay Kumar Bhardwaj et al.   GENOMICS

A new insight into protein-protein interactions and the effect of conformational alterations in PCNA

(2020) Vijay Kumar Bhardwaj et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19

(2020) Nisha Muralidharan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

Phylogenetic Analysis and Structural Modeling of SARS-CoV-2 Spike Protein Reveals an Evolutionary Distinct and Proteolytically Sensitive Activation Loop

(2020) Javier A. Jaimes et al.   JOURNAL OF MOLECULAR BIOLOGY

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

COVID-19 Coronavirus spike protein analysis for synthetic vaccines, a peptidomimetic antagonist, and therapeutic drugs, and analysis of a proposed achilles’ heel conserved region to minimize probability of escape mutations and drug resistance

(2020) B. Robson   COMPUTERS IN BIOLOGY AND MEDICINE

Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach

(2020) Hafsa Iftikhar et al.   COMPUTERS IN BIOLOGY AND MEDICINE

The Basics of Covalent Bonding in Terms of Energy and Dynamics

(2020) Sture Nordholm et al.   MOLECULES

Discovery and in silico evaluation of aminoarylbenzosuberene molecules as novel checkpoint kinase 1 inhibitor determinants

(2020) Rahul Singh et al.   GENOMICS

Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19)

(2020) Ehsaneh Khodadadi et al.   MICROBIAL PATHOGENESIS

Identification of novel and selective agonists for ABA receptor PYL3

(2020) Rahul Singh et al.   PLANT PHYSIOLOGY AND BIOCHEMISTRY

Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS–SOS1 interaction

(2019) Roman C. Hillig et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Target identification, screening and in vivo evaluation of pyrrolone-fused benzosuberene compounds against human epilepsy using Zebrafish model of pentylenetetrazol-induced seizures

(2019) Garima Tanwar et al.   Scientific Reports

High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling

(2018) Michael C. Burns et al.   ANALYTICAL BIOCHEMISTRY

Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery

(2018) Nicholas Thomford et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians

(2017) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development

(2017) Franco Lombardo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Evaluation of TOPKAT, Toxtree, and Derek Nexus in Silico Models for Ocular Irritation and Development of a Knowledge-Based Framework To Improve the Prediction of Severe Irritation

(2016) Barun Bhhatarai et al.   CHEMICAL RESEARCH IN TOXICOLOGY

An analysis of FDA-approved drugs: natural products and their derivatives

(2016) Eric Patridge et al.   DRUG DISCOVERY TODAY

Inhibitors of Ras-SOS Interactions

(2015) Shaoyong Lu et al.   ChemMedChem

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

(2014) Rolf Hilgenfeld   FEBS Journal

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Cyclohexyl iodide promoted approach for coumarin analog synthesis using small scaffold

(2013) Dharminder Sharma et al.   MOLECULAR DIVERSITY

The newly emerged SARS-Like coronavirus HCoV-EMC also has an “Achilles’ heel”: current effective inhibitor targeting a 3C-like protease

(2013) Zhilin Ren et al.   Protein & Cell

Recent development of 3C and 3CL protease inhibitors for anti-coronavirus and anti-picornavirus drug discovery

(2012) R. Ramajayam et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Consecutive Michael-Claisen Process for Cyclohexane-1,3-dione Derivative (CDD) Synthesis from Unsubstituted and Substituted Acetone

(2012) Pralay Das et al.   SYNLETT

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation