Design, Synthesis, and Evaluation of Nitroquinoline Fused Thiosemicarbazones for Anti‐Cancer Activity on Human Cervical Cancer Cell Lines

Abstract A new nitroquinoline carbaldehyde based precursor 4‐chloro‐8‐nitro‐1,2‐dihydroquinoline‐3‐carbaldehyde (5a–c) and their thiosemicarbazone derivative (7a–d) were synthesized and characterized through respective spectroscopic techniques and theoretical studies. Computational studies using Density Function Theory (DFT) were employed to study the feasibility of formation and the Fukui analysis was explored to deduce bio‐active sites. In‐silico molecular docking showed a correlation with the binding sites as inferred from DFT. In‐silico exploration of druglikedness parameters such as Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) analysis of all the synthesized compounds indicated good gastro‐intestinal absorption as well as non‐hepatotoxicity indicating their compatibility with oral administration. The selected compounds ( 7a and 7d ) were screened for in‐vitro cytotoxic studies toward cervical cancer (HeLa) cell lines and the compound 7a which showed better activity (19.1 µ m ) was further selected for bio‐imaging studies. Fluorescence analysis of apoptosis shows the arrest of proliferation in a concentration‐dependent manner. Thereby, at the IC 50 concentration calculated, compound 7a exhibits potent anti‐proliferative activity to be compatible for a chemotherapeutic agent.