Computational studies on G-quadruplex DNA-stabilizing property of novel Wittig-based Schiff-Base ligands and their copper(II) complexes

Synthesizing Hindered Structure Poly (p‐Phenylenediamine) by Enzymatic Catalysis and Evaluating Its Antioxidation Mechanism in Biodegradable Castor Oils

“…10, owing to the enzymatic oligomerization reaction priority, PPDA contains two fragments, which are denoted as x1 and x2, respectively. The geometries of diphenylamine, x1, and x2 were fully optimized using the Gaussian, Inc. (USA) 09 (G09) program (Rajasekhar et al, 2018). Subsequently, the nitrogen free radical spin population distributions of these fragments were calculated by the Hirshfeld method in Multiwfn (Lu and Feiwu, 2012).…”

Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands

“…32 Molecular dynamics (MD) simulations have been the most used computational methods to study GQ structures and their interactions. Indeed, different metal complexes have been studied, such as various Salphen-and Schiff-base metal complexes, [33][34][35][36] and their interaction with GQ or the interaction of GQ with metal complexes containing phen derivatives. 37 Moreover, regarding the use of MD simulations, the recent work of Giambas -u et al 38 should also be highlighted as they combined the OL15 force field with 3D-RISM molecular solvation theory to create a predictive model for cation occupancy in GQ channels as a function of salt concentration.…”

Induction of C-Myc G-Quadruplex Dna and Cytotoxicity of a Calix[]arene-Containing Binuclear Ruthenium(ii) Complex

“…Research of the last few decades by Chao et al revealed that binding of ruthenium(II) complexes with G-quadruplex DNA plays an important role in their inhibition of tumor cell growth [9][10][11]. It has been found that the Gquadruplex forming guanine-rich sequences widely exist in many regions of chromosomes [12], such as telomeres [13], promoters of oncogenes [14], immunoglobulin switches [15] and the insulin regulatory regions [16]. Particularly, the promoter of oncogene c-myc, which is overexpressed in up to 80% of solid tumors, but has low expression in normal cells, can also form a Gquadruplex conformation via Hoogesten hydrogen bonds, and is closely related to the proliferation, apoptosis, cell-cycle arrest, invasion and metastasis of tumor cells [17][18][19].…”