Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT reckonings

In this study, we report a combined experimental and theoretical study on spectroscopic profiles and biological characteristics of 9H-carbazole attached 4-chlorobenzaldehyde (9HCNPH). The 9HCNPH compound was experimentally and theoretically analyzed by using FT-IR/Raman, NMR chemical shifts (¹³C and ¹H) and UV–Vis techniques. The experimental X-ray crystallographic data, vibrational assignment, electronic transitions and NMR chemical signals were recorded and are in good harmony with the B3LYP/6–311++G(d,p) model employing the Gaussian 09W program. The molecular orbital theory (MO) is used to determine the HOMO-LUMO energy gap and charge transfer interactions or electron transport processes taking place within the 9HCNPH molecule, as well as to calculate the quantum chemical descriptors global hardness, softness, electronegativity, chemical potential and electronegativity. The molecular further properties such as isosurface density, NLO, natural and atomic population analysis were also reported and discussed. Moreover, the Rule of five and biological activities were also predicated, thus allowing us to recognize the title molecule as a probable anticancer agent. The molecular docking studies were conducted to discuss potential interactions between the most active compound 9HCNPH and active sites of 4LPB and 1T8L target proteins. According to the findings of cytotoxicity tests, the promising anticancer activity of the drug agent was measured at an IC₅₀ value of 20.9 μM.