In silico research on Novel Derivatives of N-(Acetylphenyl)-N-Ferrocenylmethyl-3-nitroaniline as DNA Binding Agents: Using Diverse Computational Methods, including Molecular Docking and ADME/Toxicity Assessment

Year 2024, , 93 - 102, 02.12.2024

Asma Yahiaoui , Nabil Benyza Amel Messai Touhami Lanez , Lanez Elhafnaoui

https://doi.org/10.33435/tcandtc.1400064

Abstract

This study presents an in silico investigation into the potential DNA binding properties of novel derivatives of N-(Acetylphenyl)-N-Ferrocenylmethylnitroaniline using different computational techniques, including molecular docking and ADME/Toxicity assessment, we explored the interaction between these derivatives and DNA. The results reveal promising candidates with strong binding affinities to DNA, substantiated by robust electrostatic interactions. Furthermore, our study sheds light on the ADME and toxicity profiles of these compounds, providing insights into their pharmacological potential. These findings offer valuable insights into the design and development of DNA-binding agents with potential applications in various biomedical fields.

Keywords

DNA Binding Agents, Computational Methods, ADME Assessment, Toxicity Evaluation, Drug Design, DNA Target, DFT Method

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