A density functional theory study on the adsorption of Mercaptopurine anti-cancer drug and Cu/Zn-doped boron nitride nanocages as a drug delivery.

Targeted drug delivery along with the most negligible side effects, is the most important challenge in the designing of the novel anti-cancer drug delivery. Therefore, the interaction of Cu/Zn-doped boron nitride nanocages as the carrier for Mercaptopurine (MP) anti-cancer drug was studied by density functional theory calculations to design a novel carrier. The adsorption of MP drug on Cu/Zn-doped boron nitride nanocages is suitable energetically.

Cuspareine as alkaloid against COVID-19 designed with ionic liquids: DFT and docking molecular approaches.

Cuspareine as an antiviral alkaloid can be used in the treatment of COVID-19. In this study, we introduced the ionic liquids (ILs) concluded cuspareinium as a cation with CHCOO, CFCOO, and PF as anions. The optimized geometry, thermodynamic parameters, and reactivity descriptors were calculated with density functional theory (DFT) approach and time-dependent density functional theory (TD-DFT) using B3LYP/6-311G.

A Facile Synthesis of Bioactive Five- and Six-membered N-heterocyclic Aromatic Compounds Using AlCoFe2O4 as a Green Catalyst.

Nitrogen-containing heterocycles have been extensively studied due to their broad biological and pharmaceutical applications. In this study, we synthesized five- and six-membered nitrogen-containing rings through one-pot multicomponent reaction using an aluminium-doped cobalt ferrite nano-catalyst. The nano-catalyst was prepared by the co-precipitation method from the corresponding metal salts.

4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations.

In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TD-DFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, g) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity.

Synthesis, spectroscopic characterization and DFT calculations of β-O-4 type lignin model compounds.

β-O-4 type lignin model compounds with the title of Erythro-2-(2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1,3-propanediol and Erythro-2-(2-methoxyphenoxy)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-propanediol were synthesised and some modifications and improvements on them were introduced. These compounds were characterized by IR, Mass and NMR spectroscopy. Density functional theory (DFT) calculations were performed for the title compounds using the standard 6-31G(*) basis set.