Abstract:
This thesis focuses on investigating the intercalation binding modes of 5-Schiff bases with DNA and evaluates their toxicity and pharmacokinetics using computational and experimental techniques. The intercalation process holds significant interest due to its potential implications in developing novel anticancer drug candidates. However, the complex chemical properties of Schiff bases and their interactions with DNA present research challenges that warrant thorough exploration. Density Functional Theory and molecular docking tests are employed to assess their quantum chemical descriptors and interaction with human DNA, providing insights into their binding behavior. Research on drug-likeness, toxicity profiles, and pharmacokinetic properties sheds light on the suitability of these compounds as potential therapeutic agents. Addressing the gaps in understanding is crucial to unlock the full therapeutic potential of these compounds and optimize their safety and efficacy for future medical applications. This thesis builds upon the existing knowledge, further exploring the intercalation process, evaluating potential drug candidates, and providing valuable insights into their toxicity and pharmacokinetic behavior. The investigation of compound BSZ-4 reveals its strong DNA-binding capability and intercalating interactions, highlighting its potential biological and therapeutic significance.
While previous research has made substantial contributions, certain gaps remain in comprehensively unraveling the mechanisms of intercalation between Schiff bases and DNA. The thesis aims to address these gaps to unlock the full therapeutic potential of the compounds and optimize their safety and efficacy for medical applications. Through rigorous quantum chemistry investigations of five compounds (BSZ-1, BSZ-2, BSZ-3, BSZ-4, and BSZ-5), this study reveals their remarkable ability to bind with DNA, highlighting their interactions as intercalating in nature. These novel insights into their electronic characteristics offer significant potential for advancing cancer therapeutics. By embracing interdisciplinary approaches, this research lays the foundation for the development of more targeted and effective therapies, capable of disrupting the intricate processes involved in cancer cell growth and proliferation. Among these all BSZ-2 and BSZ-4 generate less free
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radicals. While they all have ability as anti-cancer drugs.
