![]() (11−13) Syntheses were carried out on many rhenium complexes, exploring their potential properties as an anticancer agent due to their biological activity of cytotoxicity. (9,10) Various studies on the transition metal rhenium (Re) have been conducted in recent years to develop novel anticancer agents. (8) Despite these spectacular attributes found in metal-based complexes, they have certain disadvantages as it causes toxic side effects and displays chemotherapeutic resistance. (5−7) The efficiency of metal-based drugs in cancer therapy cannot be underestimated, as it has recently been used in about 32 out of 78 cancer regimens. (3,4) In recent years, investigations were carried out with the commitment of researchers and scientists to develop a new anticancer drug consisting of a range of different complexes emanating from Re, Au, Pd, Rh, Os, and Ir metal complexes. (2) Significantly, it has also conceptualized the modern era of metal-based anticancer drugs, like cisplatin, carboplatin, and oxaliplatin. (1) This success is exemplified by the discovery of cisplatin in 1960 by Barnett Rosenberg. Several breakthroughs were obtained while studying metal-based complexes as anticancer therapeutics in cancer treatment. The quest or pursuit for a new and more effective anticancer drug has been highly significant in the medical world. The results of DFT calculations also showed that the studied complexes exhibited good stability and are suitable candidates for the development of anticancer agents. ![]() The results showed that the studied complexes exhibited good binding affinity (−3.25 to −10.16 kcal/mol) and could cause significant disruption of the normal physiological functions of the studied proteins. The anticancer activities of the complexes were measured via in silico molecular docking against human BCL-2 protein (IG5M) and proapoptotic (agonist) BAX 1 protein (450O). To gain insights into the electronic structural properties, bioactivity, and stability of these complexes, the highest occupied molecular orbital–lowest unoccupied molecular orbital analysis, binding energy, and topological analysis based on quantum theory of atoms-in-molecules were considered. The FT-IR spectroscopic characterization of the complexes: fac- (R1), fac- (R2), fac- (R3), fac- ( R4), fac- (R5), fac- (R6), fac- (R7), and fac- (R8) was explored. 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. 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. Hence, our motivation is to explore this activity from a theoretical perspective. Rhenium complexes have been observed experimentally to exhibit good inhibitory activity against malignant cells.
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