Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2

Computational Analysis of Molnupiravir

(2022) Artem V. Sharov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Synthesis, Characterization and Properties of Antibacterial Polyurethanes

(2022) Jihua Duan et al.   Polymers

Synthetic strategies for pyrrolo[2,1-f][1,2,4]triazine: the parent moiety of antiviral drug remdesivir

(2021) Gaurav S. Rai et al.   Chemistry of Heterocyclic Compounds

SARs of a new type of s-triazine derivatives targeting vimentin to induce methuotic phenotype

(2021) Lei Zhang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

(2021) Angela Wahl et al.   NATURE

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

Drug Repurposing for the SARS‐CoV‐2 Papain‐Like Protease

(2021) Wenshe Liu et al.   ChemMedChem

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

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

Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)

(2021) Misbaudeen Abdul-Hammed et al.   VirusDisease

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

Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

(2020) Alice Douangamath et al.   Nature Communications

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

Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents

(2019) Hao Liu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Therapeutic potential of heterocyclic pyrimidine scaffolds

(2018) Sanjiv Kumar et al.   Chemistry Central Journal

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

Heterocyclic electrophiles as new MurA inhibitors

(2018) Aaron Keeley et al.   ARCHIV DER PHARMAZIE

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

(2017) A. Eşme et al.   JOURNAL OF MOLECULAR STRUCTURE

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

(2016) Antoine Daina et al.   ChemMedChem

Anion-induced AgI self-assemblies with electron deficient aromatic ligands: anion–π-system interactions as a driving force for templated coordination networks

(2015) Damir A. Safin et al.   CHEMICAL COMMUNICATIONS

Unprecedented Trinuclear AgIComplex with 2,4,6-Tris(2-pyrimidyl)-1,3,5-triazine as an Efficient Catalyst for the Aziridination of Olefins

(2015) Damir A. Safin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine

(2015) Damir A. Safin et al.   CRYSTENGCOMM

The renaissance of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) coordination chemistry

(2015) Damir A. Safin et al.   DALTON TRANSACTIONS

Interaction of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) with CoX2 (X = Cl, Br) in water: trapping of new self-assembled water–chloride/bromide clusters in a [Co(bpca)2]+ host (bpca = bis(2-pyrimidylcarbonyl)amidate anion)

(2015) Damir A. Safin et al.   NEW JOURNAL OF CHEMISTRY

Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part II: new insights into the reaction of TPymT with Pb(NO3)2

(2014) Damir A. Safin et al.   CRYSTENGCOMM

Hybrid Material Constructed from Hg(NCS)2and 2,4,6-Tris(2-pyrimidyl)-1,3,5-triazine (TPymT): Coordination of TPymT in a 2,2′-Bipyridine-Like Mode

(2014) Damir A. Safin et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Rings in Drugs

(2014) Richard D. Taylor et al.   JOURNAL OF MEDICINAL CHEMISTRY

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part I: First crystal structure of a TPymT complex with a d-metal cation

(2013) Damir A. Safin et al.   CRYSTENGCOMM

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

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

Self-Assembled Antimicrobial and Biocompatible Copolymer Films on Titanium

(2011) Cornelia Pfaffenroth et al.   MACROMOLECULAR BIOSCIENCE

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

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

N-Chloro-alkoxy-s-triazine-Based Antimicrobial Additives: Preparation, Characterization, and Antimicrobial and Biofilm-Controlling Functions

(2008) Xinbo Sun et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2008) Panaghiotis Karamanis et al.   PHYSICAL REVIEW A

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