Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic CN quantum dots through H-functionalized and B-doped complexes: A density functional study.

Modifying the structures and doping are proven to be effective methods to tune the structural and electrical properties of g-CN quantum dots. Hence, in this study, tri-s-triazine and tri-nitro tri-s-triazine have been studied by functionalizing their edges with hydrogen. The H-functionalized tri-nitro tri-s-triazine quantum dot displays a buckled structure with a band gap of 1.

Structural insights into the anti-cancer activity of quercetin on G-tetrad, mixed G-tetrad, and G-quadruplex DNA using quantum chemical and molecular dynamics simulations.

Human telomerase referred as 'terminal transferase' is a nucleoprotein enzyme which inhibits the disintegration of telomere length and act as a drug target for the anticancer therapy. The tandem repeating structure of telomere sequence forms the guanine-rich quadruplex structures that stabilize stacked tetrads. In our present work, we have investigated the interaction of quercetin with DNA tetrads using DFT.