Heliyon (Aug 2024)

Quantitative structure-activity relationship and ADME prediction studies on series of spirooxindoles derivatives for anti-cancer activity against colon cancer cell line HCT-116

  • Sukhmeet Kaur,
  • Jasneet Kaur,
  • Bilal Ahmad Zarger,
  • Nasarul Islam,
  • Nazirah Mir

Journal volume & issue
Vol. 10, no. 16
p. e35897

Abstract

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Forty-one derivatives of spirooxindoles, active against HCT-116 colon cancer cells, underwent pharmacophore-based 3D-QSAR analysis to understand their correlation with anti-cancer activity. The study identified a seven-point pharmacophore model (ADHHRRR1) and QSAR models, offering insights for lead optimization and novel analogue design, thus advancing anti-cancer drug discovery. This research underscores the value of molecular modeling in elucidating structure-activity relationships and enhancing drug development efforts.

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