Flexible Versus Rigid G-Quadruplex DNA Ligands: Synthesis of Two Series of Bis-indole Derivatives and Comparison of Their Interactions with G-Quadruplex DNA was written by Prasad, Bagineni;Jamroskovic, Jan;Bhowmik, Sudipta;Kumar, Rajendra;Romell, Tajanena;Sabouri, Nasim;Chorell, Erik. And the article was included in Chemistry – A European Journal in 2018.Computed Properties of C8H6N2O2 This article mentions the following:
This work centered around how different design features of small mols. were affected the interactions with G4 DNA structures, exemplified by the development of synthetic methods to bis-indole scaffolds. The synthesized series of bis-indole scaffolds were structurally very similar but differ greatly in the flexibility of their core structures. The flexibility of the mols. proved to be an advantage compared to locking the compounds in the presumed bioactive G4 conformation. The flexible derivatives demonstrated similar or even improved G4 binding and stabilization in several orthogonal assays even though their entropic penalty of binding was higher. In addition, mol. dynamics simulations with the c-MYC G4 structure showed that the flexible compounds adapted better to the surrounding. This was reflected by an increased number of both stacking and polar interactions with both the residues in the G4 DNA structure and the DNA residues just upstream of the G4 structure. In the experiment, the researchers used many compounds, for example, 6-Nitro-1H-indole (cas: 4769-96-4Computed Properties of C8H6N2O2).
6-Nitro-1H-indole (cas: 4769-96-4) belongs to indole derivatives. Indole, also called Benzopyrrole, a heterocyclic organic compound occurring in some flower oils, such as jasmine and orange blossom, in coal tar, and in fecal matter. Due to this activity, the indole ring system has become an important component or intermediate in the synthesis of heterocycles.Computed Properties of C8H6N2O2
Referemce:
Indole alkaloid derivatives as building blocks of natural products from聽Bacillus thuringiensis聽and聽Bacillus velezensis聽and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles