Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach.

ABSTRACT: Rhenium complexes have been observed experimentally to exhibit good inhibitory activity against malignant cells. Hence, our motivation is to explore this activity from a theoretical perspective. In the present study, density functional theory (DFT) and in silico molecular docking approaches were utilized to unravel the unique properties of metal-based rhenium tricarbonyl complexes as effective anticancer drugs. All DFT calculations and geometric optimizations were conducted using the well-established hybrid functional B3LYP-GD(BJ)/Gen/6-311++G(d,p)/LanL2DZ computational method. The FT-IR spectroscopic characterization of the complexes: fac-[Re(Pico)(CO)₃(Pz)] (R1), fac-[Re(Pico)(CO)₃(Py)] (R2), fac-[Re(Dfpc)(CO)₃(H_2</

SUBMITTER: Matlou ML 

PROVIDER: S-EPMC10035000 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature