ItemArticle

Exploration of aldazine Schiff bases as promising bioactive agents: A synergistic approach using DFT, ADME, antibacterial and cytotoxicity analysis

Title
Exploration of aldazine Schiff bases as promising bioactive agents: A synergistic approach using DFT, ADME, antibacterial and cytotoxicity analysis
Creator
Tiwari, Ashish Kumar; SK, Vaishnu; Karthikeyan, Mano Chitra; Narayanan, Mohankumar; Garg, Mohit; Arockiam, Antony Joseph Velanganni; Manoharan, Natesan; Manoharan, Vishnu Varma; Anjali, R.; Menon, Revathi S; Nallasivam, Jothi L.; Biju, V.M.
Description
A straightforward method for synthesizing four new asymmetric Aldazine Schiff base derivatives using aromatic aldehydes and hydrazine precursors was successfully demonstrated under moderate conditions. These compound are designated as follows: 1-((E)-(((E)-2-ethoxy benzylidene) hydrazineylidene) methyl)naphthalene-2-ol (2-EHMN) (L1), 1-((4-ethoxy benzylidene) hydrazineylidene) methyl) naphthalene-2-ol (4-EHMN) (L2), 1-((2?hydroxy-4-methoxybenzylidene) hydrazineylidene) methyl) naphthalene-2-ol (HMHMN) (L3), and 1-((2?chloro-6-hydroxyybenzylidene) hydrazineylidene) methyl) naphthalene-2-ol (CHHMN) (L4). The compounds obtained were analyzed via FT-IR, 1H-/13CNMR spectroscopy, HRMS spectrometry techniques, and elemental analysis. Infrared (IR) spectroscopy, UVVis spectroscopy, and accurate melting point determination all contribute to the improved study of synthesised compounds. A comprehensive solubility analysis was conducted for all synthesized compounds, demonstrating their solubility in dichloromethane (DCM), tetrahydrofuran (THF), and dimethylformamide (DMF). Thermoanalytical studies of all the ligands were also examined and compared. Furthermore, a single-crystal X-ray diffraction (SCXRD) analysis of L1 was conducted using a single-crystal diffractometer, with unit cell calculations and data collection performed using MoK? radiation (? = 0.7107 . Density functional theory (DFT) computations were used to optimise the structures of molecules and assess reactivity, durability, and electronic characteristics of the developed ligands. Molecular docking of L1, L2 and L3 has been done in different proteins, which gives precise results to show the activity for cytotoxicity and antibacterial studies. In silico, the ADME process calculations showed that the synthesised compounds have favourable drug-like features. In vitro antibacterial (L2 and L3) and cytotoxicity (L1) tests were also performed to assess their efficacy as therapeutic agents. 2025 Elsevier B.V.
Source
Journal of Molecular Structure;Volume;1349;Issue;;Article No.;143754;
Date
01-01-2026
Publisher
Elsevier B.V.
Subject
Aldazine; Antibacterial studies; Azine; Computational studies (DFT and MEP); Cytotoxicity studies
Coverage
Tiwari A.K., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; SK V., Department of Chemical Engineering, Birla Institute of Technology and Science, Rajasthan, Pilani, 333031, India; Karthikeyan M.C., Molecular Oncology Laboratory, Department of Biochemistry, School of Life Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Narayanan M., Marine Pharmacology and Toxicology Laboratory, Department of Marine Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Garg M., Department of Chemical Engineering, Birla Institute of Technology and Science, Rajasthan, Pilani, 333031, India; Arockiam A.J.V., Molecular Oncology Laboratory, Department of Biochemistry, School of Life Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Manoharan N., Marine Pharmacology and Toxicology Laboratory, Department of Marine Science, Bharathidasan University, Tamil Nadu, Tiruchirappalli, 620024, India; Manoharan V.V., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; Anjali R., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; Menon R.S., Department of Chemistry, Christ (Deemed to be University), Karnataka, Bengaluru, 560029, India; Nallasivam J.L., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India; Biju V.M., Department of Chemistry, National Institute of Technology, Tamil Nadu, Tiruchirappalli, 620015, India
Rights
Restricted Access; Hardcopy may be available in the library
Relation
ISSN: 222860; CODEN: JMOSB
Format
online
Language
English
Type
Article

Citation

Tiwari, Ashish Kumar; SK, Vaishnu; Karthikeyan, Mano Chitra; Narayanan, Mohankumar; Garg, Mohit; Arockiam, Antony Joseph Velanganni; Manoharan, Natesan; Manoharan, Vishnu Varma; Anjali, R.; Menon, Revathi S; Nallasivam, Jothi L.; Biju, V.M., “Exploration of aldazine Schiff bases as promising bioactive agents: A synergistic approach using DFT, ADME, antibacterial and cytotoxicity analysis,” CHRIST (Deemed To Be University) Institutional Repository, accessed June 18, 2026, https://archives.christuniversity.in/items/show/22404.

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