Scholarlink

<p>This study focuses on the combined theoretical and experimental characterization of a N-Chlorophthalimide (NCP) using XRD, FT-IR, FT-Raman, UV-Vis, <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy analysis. Computational studies were conducted to gain deeper insights into the molecular structure and electronic properties, including geometry optimization, HOMO-LUMO analysis, molecular electrostatic potential (MEP) mapping, and Mulliken charges in gas and DMSO phase, performed using DFT at the B3LYP/6-311++G(d,p) level. Hirshfeld surface analysis provided insights into intramolecular interactions, while chemically reactive areas crucial for biological interaction were discovered by ELF, LOL, and RDG analysis. According to the findings of the study, the biological activity of the NCP was studied using molecular docking on the human breast cancer proteins, which showed favourable binding affinity with protein-ligand interactions. ADMET predictions confirmed good pharmacokinetic and drug-like properties, indicating oral bioavailability. Additionally, cytotoxicity MTT assays using MCF-7 and MDA-MB-231 breast cancer cell lines demonstrated significant cytotoxicity, with a minimum inhibitory concentration of 12.82&#xa0;µg/mL against MDA-MB-231 cells.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Comprehensive Experimental and Computational Characterization of N-Chlorophthalimide: Structural Insights, Cancer-Protein Docking, and Cytotoxicity

  • 期刊论文

  • 发表日期：

    2026年2月16日

查看全文
  • N. Karthik,
  • S. Sumathi,
  • S. Jeyavijayan

摘要

This study focuses on the combined theoretical and experimental characterization of a N-Chlorophthalimide (NCP) using XRD, FT-IR, FT-Raman, UV-Vis, 1H and 13C NMR spectroscopy analysis. Computational studies were conducted to gain deeper insights into the molecular structure and electronic properties, including geometry optimization, HOMO-LUMO analysis, molecular electrostatic potential (MEP) mapping, and Mulliken charges in gas and DMSO phase, performed using DFT at the B3LYP/6-311++G(d,p) level. Hirshfeld surface analysis provided insights into intramolecular interactions, while chemically reactive areas crucial for biological interaction were discovered by ELF, LOL, and RDG analysis. According to the findings of the study, the biological activity of the NCP was studied using molecular docking on the human breast cancer proteins, which showed favourable binding affinity with protein-ligand interactions. ADMET predictions confirmed good pharmacokinetic and drug-like properties, indicating oral bioavailability. Additionally, cytotoxicity MTT assays using MCF-7 and MDA-MB-231 breast cancer cell lines demonstrated significant cytotoxicity, with a minimum inhibitory concentration of 12.82 µg/mL against MDA-MB-231 cells.