Xavier, J.S.Karthikeyan, K.Ragavendran, V.Manoharan, M.T.Nityananda Shetty, A.2026-02-052021Bioorganic Chemistry, 2021, 114, , pp. -452068https://doi.org/10.1016/j.bioorg.2021.105094https://idr.nitk.ac.in/handle/123456789/23104Microtubule targeting agents that disrupt the dynamic functioning of the mitotic spindle are some of the best chemotherapeutic agents. Interruption of microtubule dynamics through polymerization or depolymerization causes cell arrest leading to apoptosis. We report a novel class of aroylhydrazones with anticancer properties. Tubulin inhibition studies were performed using both computational and biological methods. Docking and pharmacophore mapping showed efficient binding between the ligands and the protein. Tubulin inhibition assay showed the aroylhydrazones to be inhibitors of tubulin polymerization. DFT studies explains the geometrical and electronic properties of the compounds. Furthermore, anticancer studies using lung and liver cancer cell lines gave low IC<inf>50</inf> values with the methyl substituted hydrazone MH-2 being the most potent. (IC<inf>50</inf> of 0.0896 and 0.1040 µM respectively). The methyl group is responsible for the effective binding to the protein. Thus, a new class of tubulin binding agents have been identified as potential agents in cancer therapy. © 2021 Elsevier Inc.antineoplastic agentbeta tubulinhydrazone derivativemethyl groupn' (4 (bis(2 chloroethyl)amino)benzylidene) 4 bromobenzohydraziden' (4 (bis(2 chloroethyl)amino)benzylidene) 4 chloro benzohydraziden' (4 (bis(2 chloroethyl)amino)benzylidene) 4 methyl benzhydraziden' (4 (bis(2 chloroethyl)amino)benzylidene) benzhydrazideunclassified drugtubulintubulin modulatorA-549 cell lineArticlebiological activitycancer cell linecancer chemotherapycarbon nuclear magnetic resonancecheminformaticscontrolled studycrystal structuredensity functional theorydose responsedrug screeningdrug synthesisdrug targetingFourier transform infrared spectroscopygeometryHep-G2 cell linehigh throughput screeninghumanhuman cellhydrogen bondIC50in vitro studyliver cancerlung cancermicrotubule assemblymolecular dockingmolecular interactionpharmacophoreproton nuclear magnetic resonancequantum mechanicstubulin polymerization assayultraviolet visible spectrophotometryvirtual realityX ray crystallographyX ray diffractioncell proliferationcell survivalchemical structurechemistrydrug effectmetabolismpolymerizationstructure activity relationtumor cell lineAntineoplastic AgentsCell Line, TumorCell ProliferationCell SurvivalDensity Functional TheoryDose-Response Relationship, DrugDrug Screening Assays, AntitumorHigh-Throughput Screening AssaysHumansHydrazonesMolecular Docking SimulationMolecular StructurePolymerizationStructure-Activity RelationshipTubulinTubulin Modulators