Solvent induced mononuclear and dinuclear mixed ligand Cu(ii) complex: structural diversity, supramolecular packing polymorphism and molecular docking studies

Abstract

Phenolate bridged dinuclear and solvent induced mononuclear supramolecular isomers of Cu(ii) complex have been reported to explore the structural diversity and their antibacterial activity supported by molecular docking studies.

Structure-property relationship in thioxotriaza-spiro derivative: Crystal structure and molecular docking analysis against SARS-CoV-2 main protease

“…The two-dimensional (2D) FPs were displayed using the expanded 0.6−2.4 Å view on the graph axes. The information is present in Table S4 is summarized effectively by the bright and faint red spots on the Hirshfeld surface [48] , [49] .…”

Investigation of protein/DNA binding, and in vitro cytotoxicity of novel Cu(ii) and Zn(ii)-dipyrazinyl pyridine complexes

“…The DFT calculations were performed using the hybrid B3LYP 39 functional along with the 6-311+G(d,p) and LANL2DZ basis sets. 40,41 The confirmation of the absence of negative frequencies, to ensure that the optimized structures were in local minima, was achieved by performing frequency calculations. GaussView 6 42 was used to obtain the FMO (Frontier molecular orbitals), including HOMO-LUMO and the molecular electrostatic potential.…”

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

“…36,37 The structural properties were achieved via the software Chemcraft 16. 38 The frontier molecular orbital (FMO), which analyses the conductivity and stability of the magnesium-decorated graphene quantum dots, was carried out. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values were obtained through Gaussian 16 and further calculations of the quantum descriptors were calculated with the aid of Koopmans' approximation.…”