Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

Functional and structural analysis of AT-specific minor groove binders that disrupt DNA–protein interactions and cause disintegration of the Trypanosoma brucei kinetoplast

(2017) Cinthia R. Millan et al.   NUCLEIC ACIDS RESEARCH

The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths

(2016) Cate Anstöter et al.   Journal of Chemical Information and Modeling

Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups

(2016) Art D. Bochevarov et al.   Journal of Chemical Theory and Computation

Lowering the p K a of a bisimidazoline lead with halogen atoms results in improved activity and selectivity against Trypanosoma brucei in vitro

(2015) Carlos H. Ríos Martínez et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

α2-Adrenoceptor Antagonists: Synthesis, Pharmacological Evaluation, and Molecular Modeling Investigation of Pyridinoguanidine, Pyridino-2-aminoimidazoline and Their Derivatives

(2015) Brendan Kelly et al.   JOURNAL OF MEDICINAL CHEMISTRY

A New NonpolarN-Hydroxy Imidazoline Lead Compound with Improved Activity in a Murine Model of Late-Stage Trypanosoma brucei brucei Infection Is Not Cross-Resistant with Diamidines

(2014) Carlos H. Ríos Martínez et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Understanding the Guanidine-Like Cationic Moiety for Optimal Binding into the DNA Minor Groove

(2014) Patrick O'Sullivan et al.   ChemMedChem

Linear Free-Energy Relationships between a Single Gas-Phase Ab Initio Equilibrium Bond Length and Experimental pKaValues in Aqueous Solution

(2014) Ibon Alkorta et al.   CHEMPHYSCHEM

Unexpected DNA Affinity and Sequence Selectivity through Core Rigidity in Guanidinium-Based Minor Groove Binders

(2014) Padraic S. Nagle et al.   JOURNAL OF MEDICINAL CHEMISTRY

Predicting pKaValues in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

(2013) Mark Z. Griffiths et al.   Molecular Informatics

Comparison of the Accuracy of Experimental and Predicted pKa Values of Basic and Acidic Compounds

(2013) Luca Settimo et al.   PHARMACEUTICAL RESEARCH

High DNA Affinity of a Series of Peptide Linked Diaromatic Guanidinium-like Derivatives

(2012) Padraic S. Nagle et al.   JOURNAL OF MEDICINAL CHEMISTRY

Antidepressant-like properties of three new α2-adrenoceptor antagonists

(2012) Carolina Muguruza et al.   NEUROPHARMACOLOGY

Rapid Determination of Ionization Constants (pKa) by UV Spectroscopy Using 96-Well Microtiter Plates

(2012) Carlos H. Ríos Martínez et al.   ACS Medicinal Chemistry Letters

pKa Prediction from an ab initio bond length: part 2—phenols

(2011) A. P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines

(2011) A.P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the DNA binding of novel non-symmetrical guanidinium/2-aminoimidazolinium derivatives

(2010) Padraic S. Nagle et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Guanidine and 2-Aminoimidazoline Aromatic Derivatives as α2-Adrenoceptor Ligands: Searching for Structure−Activity Relationships

(2009) Fernando Rodriguez et al.   JOURNAL OF MEDICINAL CHEMISTRY

Asymmetrical Diaromatic Guanidinium/2-Aminoimidazolinium Derivatives: Synthesis and DNA Affinity

(2009) Padraic S. Nagle et al.   JOURNAL OF MEDICINAL CHEMISTRY

Guanidine and 2-Aminoimidazoline Aromatic Derivatives as α2-Adrenoceptor Antagonists. 2. Exploring Alkyl Linkers for New Antidepressants

(2008) Fernando Rodriguez et al.   JOURNAL OF MEDICINAL CHEMISTRY

New Bis(2-aminoimidazoline) and Bisguanidine DNA Minor Groove Binders with Potent in Vivo Antitrypanosomal and Antiplasmodial Activity

(2008) Fernando Rodríguez et al.   JOURNAL OF MEDICINAL CHEMISTRY