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dc.contributor.authorXavier J.S.
dc.contributor.authorJayabalan K.
dc.contributor.authorRagavendran V.
dc.contributor.authorNityanandaShetty A.
dc.date.accessioned2021-05-05T10:28:22Z-
dc.date.available2021-05-05T10:28:22Z-
dc.date.issued2020
dc.identifier.citationBioorganic Chemistry Vol. 102 , , p. -en_US
dc.identifier.urihttps://doi.org/10.1016/j.bioorg.2020.104081
dc.identifier.urihttp://idr.nitk.ac.in/jspui/handle/123456789/15886-
dc.description.abstractA new series of thiosemicarbazones were designed and synthesized. Their structures were confirmed by spectral characterization and single crystal XRD studies. Compounds MTSC-2 and ETSC-3 crystallized in the orthorhombic crystal system with space group Pbc21 andPca21respectively. Density functional theory computational studies were performed on MTSC-2 and ETSC-3 along with natural bond orbital analysis and Mulliken population analysis to study the structural and electronic properties of the thiosemicarbazones. The HOMOs of the two thiosemicarbazones are −5.2943 and −5.1133 eV respectively while the LUMOs are −1.6879 and −1.6398 eV respectively. The energy gap is 3.6064 and 3.4736 eV respectively. Molecular docking studies were performed to determine the binding mode of the thiosemicarbazones against β-tubulin. The theoretical studies were further supplemented with tubulin polymerization inhibition assay. All the four thiosemicarbazones proved effective in inhibiting the polymerization of α- and β-tubulin heterodimers into microtubules. The anticancer activity of these compounds showed their extreme potency against A549 and HepG2 cancer cell lines with IC50 values of 0.051 – 0.189 µm and 0.042 – 0.136 µm respectively. Compound PTSC-4 showed the highest activity both against tubulin and the two cancer cell lines. This was in correlation with the theoretical studies. Hence, these four compounds, specifically PTSC-4, can be considered to be potential leads in the development of non-metallic anticancer agents. © 2020 Elsevier Inc.en_US
dc.titleSyntheses, quantum mechanical modeling, biomolecular interaction and in vitro anticancer – Tubulin activity of thiosemicarbazonesen_US
dc.typeArticleen_US
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