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Vol. 37 No. 2 (2025): Vol 37 Issue 2, 2025

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DFT Studies, Structural Investigation and in vitro Biological Evaluation of Binary Metal Complexes Derived from (R)-N-Phenyl Ethylamine and 2-Hydroxy-1-naphthaldehyde

https://doi.org/10.14233/ajchem.2025.33047
Jagadish Tota
Department of Chemistry (H&S), CVR College of Engineering, Hyderabad-501510, India
https://orcid.org/0000-0002-0957-1585
Eshwari Kasoji
G. Narayanamma Institute of Technology and Science, Shaikpet, Hyderabad-500104, India
https://orcid.org/0000-0002-3363-9105
Anitha Ranga Sree Doma
Department of Chemistry, Nizam College, Osmania University, Hyderabad-500001, India
https://orcid.org/0009-0001-9895-0025
Kadeer Mohamad
Department of Chemistry (H&S), CVR College of Engineering, Hyderabad-501510, India
https://orcid.org/0009-0000-8011-7775
Mallesh Dosali
Department of Chemistry (H&S), CVR College of Engineering, Hyderabad-501510, India
https://orcid.org/0000-0002-2237-0569

Corresponding Author(s) : Jagadish Tota

Jagadish.tota123@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 2 (2025): Vol 37 Issue 2, 2025

Abstract

The chiral Schiff base (HL) derived from 2-hydroxy-1-naphthaldehyde and N-phenyl ethylamine and its metal complexes. Co(II), Ni(II) and Cu(II) were synthesized and characterized by the molar conductance, TGA, FT-IR, UV-visible and mass spectral techniques. Gauss-View screen was used to visualize all the synthesized compounds using Gaussian 09 software. Molecular electrostatic potentials, frontier molecular orbitals, the 6-311++G (d,p) basis set for the ligand, as well as SDD basis sets for its metal complexes, were used in the DFT/B3LYP functional analysis in order to investigate the most probable stability of the HL ligand and its complex based on EHOMO and ELUMO values. As a first step in screening for in vitro antibacterial activity against Gram-positive and Gram-negative bacteria, the disc diffusion assay was employed, while the cytotoxicity of the synthesized compounds was assessed using the MTT assay. Cobalt(II) complex showed strong antibacterial properties against P. putida and B. subtilis strains, while Cu(II) complex showed significant antitumor activity against MCF-7 and HeLa strains.

Keywords

Binary complexes HOMO-LUMO MEP Antibacterial activity Anticancer activity
Tota, J., Kasoji, E., Doma, A. R. S., Mohamad, K., & Dosali, M. (2025). DFT Studies, Structural Investigation and in vitro Biological Evaluation of Binary Metal Complexes Derived from (R)-N-Phenyl Ethylamine and 2-Hydroxy-1-naphthaldehyde. Asian Journal of Chemistry, 37(2), 369–376. https://doi.org/10.14233/ajchem.2025.33047
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