Carbohydrazide-Based schiff bases for selective Hg (II) ion sensing and computational analysis of cholesterol lowering activity

• Published in: Inorganic chemistry communications Vol. 163; p. 112297
• Main Authors: Singh, Gurjaspreet, Malik, Sudha, Devi, Anita, Kaur, Harshbir, Diskit, Tsering, Singh, Jandeep, Singh, Gurleen, Vandana, Kaur, Amarjit
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2024
• Subjects: Mercury; Molecular docking; PASS analysis; Schiff bases; UV–Visible; Schiff bases; PASS analysis; UV–Visible; Mercury; Molecular docking
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2024.112297

The current work describes the synthesis of carbohydrazide-based Schiff bases (4–5) that show a red-shift in absorption when exposed to Hg (II), enhancing their selectivity and sensitivity for Hg (II) detection. Furthermore, bioactivity assessment, drug likeness analysis, and Prediction of Activity Spectra (PASS) were performed on these compounds, followed by molecular docking studies against Cholesteryl Ester Transfer Protein (CETP), indicate that compounds 4 and 5 have potential as antihyperlipidemic or cholesterol-lowering candidates. [Display omitted] •Carbohydrazide-based Schiff bases (4–5) were synthesized.•Both compounds 4 and 5 demonstrate high selectivity and sensitivity in detecting Hg (II) compared to other metal ions.•Bioactivity assessment, drug likeness analysis, and Prediction of Activity Spectra (PASS) were conducted for compounds 4 and 5.•Molecular docking studies based on PASS results revealed inhibitory activity against Cholesteryl Ester Transfer Protein (CETP) for compounds 4 and 5, suggesting their potential as candidates for antihyperlipidemic or cholesterol-lowering agents. The presence of mercury ion (Hg (II)) in the environment is a serious health concern. Therefore, it is essential to measure and monitor the levels of Hg (II) in the environment to safeguard public health. This study focuses on the synthesis of carbohydrazide-based Schiff bases (4–5) and exhibit a red-shift in absorption upon addition of Hg (II) ion, making them highly selective and sensitive in detecting Hg (II). The confirmation of the synthesized compounds was achieved using (1H and 13C) NMR spectroscopy and mass spectrometry. Additionally, the detection limits towards Hg (II) were determined to be 7.56 × 10-7 M and 1.42 × 10-6 M for compounds 4 and 5, respectively. The 1H NMR spectra provided evidence of interactions between compounds 4–5 and Hg (II) ion. The compounds 4 and 5 were evaluated for Bioactivity, Drug likeness parameters and Prediction of Activity Spectra (PASS) analysis to design a new molecule with a favorable pharmacological profile. Based on the PASS results, molecular docking studies of compounds 4 and 5 were performed with Cholesteryl Ester Transfer Protein (CETP) (PDB ID: 2OBD), revealing inhibitory activity. These findings suggest the potential of these compounds as candidates for antihyperlipidemic or cholesterol-lowering agents.