In vitro BSA-binding, antimicrobial, and antitumor activity against human cancer cell lines of two lanthanide (III) complexes.

The investigation involved examining the binding of two lanthanide complexes, specifically those containing Holmium (Ho) and Dysprosium (Dy), with a ligand called 1, 10-phenanthroline (phen), and bovine serum albumin (BSA). The evaluation was carried out utilizing fluorescence measurements, Förster theory, and docking studies. The findings indicated that both the Ho-complex and Dy-complex possessed a significant ability to quench the emission of the protein. Furthermore, the primary mechanism of interaction was identified as a static process. The Kb values indicate a strong tendency of these complexes for binding with BSA. The Kb values show the strangely high affinity of BSA to complexes and the following order for binding affinity: Ho-complex > Dy-complex. The thermodynamic parameters were found to be negative, affirming that the main forces driving the interaction between BSA and the lanthanide complexes are van der Waals engagement and hydrogen bonds. Additionally, the investigation included the examination of competition site markers, and molecular docking proposed that the engagement sites of the Ho-complex and Dy-complex with BSA were predominantly located in site 3 (specifically, subdomain IB). Moreover, the Ho-complex and Dy-complex were specifically chosen for their potential anticancer and antimicrobial properties. Consequently, these complexes could present promising prospects as novel candidates for anti-tumor and antibacterial applications.

Adsorption of Thiotepa anticancer drugs on the BC3 nanotube as a promising nanocarriers for drug delivery.

By applying periodic DFT computations, the possible employment of BC3 nanotube (BC3NT) as a drug delivery system (DDS) for Thiotepa (TPA) anticancer medicine has been examined. Quantum mechanics computations by the B3LYP-6-31 +G(d,p) method with dispersion correction including to be used for calculation the details of electronic, geometric, and energetic features of the interactions between TPA drug and BC3NT. The appropriate orientation for the TPA interacting with BC3NT has been assessed and adsorption energies (ΔEad) have been computed. The band distance of S and B atom in complex C2 is about 1.89 Å, also the value of ΔEad of - 29.83 kcal/mol in most stable compounds. By applying frontier molecular orbital analysis, it has been assessed that during stimulation, TPA medicine performs as HOMO and delivers the charge towards the LUMO, i.e., BC3NT. In the aqueous phase, the λmax of BC3NT-AP complex is blue-shifted by 36 nm. Drug delivery to the specific cells after protonation has been studied, due to the point that cancer cells have lower pH than others. The value of computed solvation energy (ΔEsolvation) shows the solubility BC3NT@TPA system in the water phase. The effects of the present investigation verified the ability of BC3NT as a drug delivery agent for TPA in the treatment of cancer.