Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders was written by Georgiou, Charis;McNae, Iain;Wear, Martin;Ioannidis, Harris;Michel, Julien;Walkinshaw, Malcolm. And the article was included in Journal of Molecular Biology in 2017.Computed Properties of C7H8N2O2 This article mentions the following:
Fragment-based drug discovery is an increasingly popular method to identify novel small-mol. drug candidates. One of the limitations of the approach is the difficulty of accurately characterizing weak binding events. This work reports a combination of X-ray diffraction, surface plasmon resonance experiments and mol. dynamics simulations for the characterization of binders to different isoforms of the cyclophilin (Cyp) protein family. Although several Cyp inhibitors have been reported in the literature, it has proven challenging to achieve high binding selectivity for different isoforms of this protein family. The present studies have led to the identification of several structurally novel fragments that bind to diverse Cyp isoforms in distinct pockets with low millimolar dissociation constants A detailed comparison of the merits and drawbacks of the exptl. and computational techniques is presented, and emerging strategies for designing ligands with enhanced isoform specificity are described. In the experiment, the researchers used many compounds, for example, Methyl 2-aminonicotinate (cas: 14667-47-1Computed Properties of C7H8N2O2).
Methyl 2-aminonicotinate (cas: 14667-47-1) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Computed Properties of C7H8N2O2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics