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Exploration of newly synthesized amantadine-thiourea conjugates for their DNA binding, anti-elastase, and anti-glioma potentials. | LitMetric

AI Article Synopsis

  • Three new amantadine thiourea conjugates (MS-1, MS-2, MS-3) were synthesized and studied for their structural features and their interactions with DNA and the elastase enzyme.
  • Theoretical and experimental research showed that MS-3 displayed the strongest binding to DNA, indicated by higher binding parameters and mixed binding modes in its interactions.
  • Cytotoxicity tests revealed that these conjugates were more effective against cancer cells (MG-U87) compared to normal cells (HEK-293), with MS-3 emerging as the most promising candidate for DNA binding and anti-cancer activity.

Article Abstract

Three newly synthesized amantadine thiourea conjugates namely MS-1 N-(((3 s,5 s,7 s)-adamantan-1-yl)carbamothioyl)benzamide, MS-2 N-(((3 s,5 s,7 s)-adamantan-1-yl)carbamothioyl)-4-methylbenzamide and MS-3 N-((3 s,5 s,7 s)-adamantan-1-ylcarbamothioyl)-4-chlorobenzamide were investigated for their structures, bindings (DNA/ elastase), and for their impact on healthy and cancerous cells. Theoretical (DFT/docking) and experimental {UV-visible (UV-), fluorescence (Flu-), and cyclic voltammetry (CV)} studies indicated binding interactions of each conjugate with DNA and elastase enzyme. Theoretically and experimentally calculated binding parameters for conjugate - DNA interaction revealed MS-3 - DNA to have most significant binding with comparatively greater values of binding parameters {(K/M: docking, 3.8 × 10; UV-, 5.95 × 10; Flu-,1.55 × 10; CV, 1.52 × 10), (∆G/ kJmol: docking, -32.09; UV-, -22.40; Flu-,-30.81; CV, -24.82)}. The docked structures, greater bindings site size values (n), and the trend in DNA viscosity changes in the presence of each conjugate concentration confirmed a mixed binding mode of interaction among them. Conjugate - elastase binding by docking agreed with the experimental anti-elastase findings. Cytotoxicity studies of each tested conjugate demonstrated greater cytotoxicity for cancerous (MG-U87) cells in comparison to control, while for the normal (HEK-293) cells the cytotoxicity was found comparatively low. Overall exploration suggested that MS-3 is the most effective candidate for DNA binding, anti-elastase, and for anti-glioma activities.

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Source
http://dx.doi.org/10.1016/j.ijbiomac.2024.130231DOI Listing

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