INTERNATIONAL JOURNAL OF ADVANCE RESEARCH
IN MULTIDISCIPLINARY

Cancer persists as one of the most catastrophic illnesses worldwide, requiring ongoing investigation for more effective and safer treatment medicines. Nitrogen-containing heterocyclic compounds have arisen as attractive options owing to their varied chemical structures, advantageous pharmacokinetic profiles, and significant biological actions against several cancer types. This work included the synthesis and evaluation of a number of nitrogen-containing heterocyclic derivatives, including quinazoline, indole, flavonoid, indazole, and coumarin scaffolds, for their anticancer activities. Various computational methods, including as molecular docking, density functional theory (DFT) calculations, ADMET predictions, and 3D-QSAR modeling, were used to forecast the binding affinities, electronic characteristics, and pharmacokinetic profiles of the synthesized drugs. Biological assessments using MTT assays and flow cytometry on diverse cancer cell lines (A-549, MDA-MB-231, MCF-7, SiHa) revealed substantial anticancer efficacy in certain compounds. Molecular docking experiments demonstrated robust binding interactions of several drugs with thymidylate synthase (PDB ID: 1JU6), suggesting their potential as effective anticancer medicines. The combined experimental and computational results underscore the therapeutic potential of nitrogen-containing heterocyclic compounds in cancer medication development.