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.