Computational Analysis of Molnupiravir

SARS-CoV-2 infection is effectively treated and prevented by EIDD-2801

(2021) Angela Wahl et al.   NATURE

Potential drug targets of SARS-CoV-2: From genomics to therapeutics

(2021) Anas Shamsi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

A chiral (1R,2R)-N,N′-bis-(salicylidene)-1,2-diphenyl-1,2-ethanediamine Schiff base dye: synthesis, crystal structure, Hirshfeld surface analysis, computational study, photophysical properties and in silico antifungal activity

(2021) Alexey A. Shiryaev et al.   Journal of the Iranian Chemical Society

Orally delivered MK-4482 inhibits SARS-CoV-2 replication in the Syrian hamster model

(2021) Kyle Rosenke et al.   Nature Communications

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study

(2021) Maria G. Babashkina et al.   Journal of the Iranian Chemical Society

Mechanism of molnupiravir-induced SARS-CoV-2 mutagenesis

(2021) Florian Kabinger et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Molnupiravir: coding for catastrophe

(2021) Brandon Malone et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Toward a Practical, Two-Step Process for Molnupiravir: Direct Hydroxamination of Cytidine Followed by Selective Esterification

(2021) Dinesh J. Paymode et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Crucial Mutations of Spike Protein on SARS-CoV-2 Evolved to Variant Strains Escaping Neutralization of Convalescent Plasmas and RBD-Specific Monoclonal Antibodies

(2021) Chengchao Ding et al.   Frontiers in Immunology

RdRp inhibitors and COVID-19: Is molnupiravir a good option?

(2021) Seyed Mohammad Reza Hashemian et al.   BIOMEDICINE & PHARMACOTHERAPY

Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins

(2021) Tatyana M. Burkhanova et al.   Journal of the Iranian Chemical Society

A tale of two antiviral targets — and the COVID-19 drugs that bind them

(2021) Megan Cully   NATURE REVIEWS DRUG DISCOVERY

A phase 2a clinical trial of molnupiravir in patients with COVID-19 shows accelerated SARS-CoV-2 RNA clearance and elimination of infectious virus

(2021) William A. Fischer et al.   Science Translational Medicine

The combined treatment of Molnupiravir and Favipiravir results in a potentiation of antiviral efficacy in a SARS-CoV-2 hamster infection model

(2021) Rana Abdelnabi et al.   EBioMedicine

Computational analysis of aspirin

(2021) Larisa E. Alkhimova et al.   JOURNAL OF MOLECULAR STRUCTURE

Next-generation direct-acting influenza therapeutics

(2020) Mart Toots et al.   Translational Research

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Therapeutically administered ribonucleoside analogue MK-4482/EIDD-2801 blocks SARS-CoV-2 transmission in ferrets

(2020) Robert M. Cox et al.   Nature Microbiology

RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

(2020) Yana Rose et al.   JOURNAL OF MOLECULAR BIOLOGY

Characterization of orally efficacious influenza drug with high resistance barrier in ferrets and human airway epithelia

(2019) Mart Toots et al.   Science Translational Medicine

Quantitative efficacy paradigms of the influenza clinical drug candidate EIDD-2801 in the ferret model

(2019) Mart Toots et al.   Translational Research

Spectroscopic (FT–IR, FT–Raman, UV–Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4–pyridazinecarboxylic acid by HF and DFT methods

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Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase

(2016) Huiying Li et al.   BIOCHEMISTRY

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

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

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electronab initioand density-functional-theory calculations

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Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of p-amino acetanilide

(2008) Jose P. Abraham et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY