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Tuning Potency of Bioactive Molecules via Polymorphic Modifications: A Case Study.

Anil Kumar1, Jyoti Chauhan1, Kshatresh Dutta Dubey1,2

  • 1Department of Chemistry, School of Natural Sciences, Shiv Nadar University, NH-91, Tehsil Dadri, Gautam Buddha Nagar, Greater Noida, Uttar Pradesh 201314, India.

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Polymorphism in anticancer drugs can significantly enhance their potency. This study explored eight polymorphs of 5-arylidene-2-aminothiazolidinones derivatives, revealing improved efficacy against breast cancer cells and better binding to γ-enolase.

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Area of Science:

  • Pharmaceutical Chemistry
  • Solid-State Chemistry
  • Medicinal Chemistry

Background:

  • Drug polymorphism is a critical challenge in pharmaceutical development.
  • Focus has been on physicochemical properties, with less attention on potency enhancement via polymorphic modifications.
  • 5-arylidene-2-aminothiazolidinones derivatives are known anticancer agents.

Purpose of the Study:

  • To investigate the impact of polymorphism on the biological potency of 5-arylidene-2-aminothiazolidinones derivatives.
  • To discover and characterize novel polymorphs of these anticancer agents.
  • To correlate solid-state properties with in-solution behavior and biological activity.

Main Methods:

  • Systematic crystallization experiments and detailed crystal structure analysis.
  • Estimation of energetic and thermal stabilities of polymorphs.
  • Comparison of solid-state and in-solution properties (solubility, dissolution rate, phase stability).
  • Biological evaluation including cell proliferation inhibition (MCF7 cells) and binding affinity to γ-enolase.
  • Molecular dynamics (MD) simulations for binding affinity estimation.

Main Results:

  • Eight novel polymorphs were discovered in three out of five 5-arylidene-2-aminothiazolidinones derivative cases.
  • Polymorphs exhibited varying energetic and thermal stabilities, solid-state properties, and in-solution behaviors.
  • Significant differences in inhibition of MCF7 breast cancer cell proliferation and binding affinity to γ-enolase were observed among different forms.
  • MD simulations corroborated experimental findings on binding affinity.

Conclusions:

  • Polymorphism plays a crucial role in modulating the biological potency of drug molecules.
  • Strategic control of drug polymorphism can lead to improved anticancer efficacy.
  • This study highlights the potential of polymorphic modifications for enhancing drug development and therapeutic outcomes.