Synthesis, characterization, in vitro biological evaluation and molecular docking studies of newly synthesized mononuclear lanthanum(III) complexes of N,N’-bis(2-aminoethyl)oxamide and phenanthroline bases

Vibha Vinayakumar, Bhat and Chetana, P. R. and Mohan, A Dhale and Sreejit, Soman (2022) Synthesis, characterization, in vitro biological evaluation and molecular docking studies of newly synthesized mononuclear lanthanum(III) complexes of N,N’-bis(2-aminoethyl)oxamide and phenanthroline bases. Journal of Molecular Structure, 1270. pp. 1-17.

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Abstract

Four lanthanum(III) complexes were newly synthesized using the ligand N,N’-bis(2- aminoethyl)oxamide (1) and phenanthroline bases [La(oxae)2 (NO3 )2 ](NO3 ) (2) [La(oxae)(bpy)](NO3 )3 (3), [La(oxae)(phen)](NO3 )3 (4) and [La(oxae)2 (dppz)](NO3 )3 (5) and characterized by 1 H-NMR, IR, UV– Visible spectroscopic analyses, ESI-Mass spectrometric measurements, molar conductivities, and cyclic voltammetric measurements. Complex 2 was found to be 1:1 electrolyte and complexes 3, 4 and 5 were 1:3 electrolytes. The redox ehavior of the complexes was confirmed by cyclic voltammetry. The interac- tions of 1 and its complexes (2, 3, 4 and 5) with calf thymus DNA (CT-DNA) were studied by UV–Visible absorption spectroscopy, cyclic voltammetric studies, viscosity measurements and molecular docking studies. The studies confirmed the highest binding propensity for complex 5 (Kb = 2.26 × 106 ± 7) in the reduced state through the intercalation method. Molecular docking studies revealed that complex 5 was found to bind strongly with the DNA molecule due to intercalation with a more negative binding energy �G = - 8.6 kcal/mol having an association constant (Ka ) = 0.892 μM. The oxidative cleavage of SC pUC19 DNA by La(III) complexes was confirmed by the Agarose gel electrophoresis method. Of all the compounds tested, complex 5 exhibited the highest cleavage ability (94%) in the presence of H2 O2 in the major groove region. The MTT assay revealed the highest antiproliferative activity of complex 5 against MCF-7 cell lines at IC50 value is 21.86 μM. The complexes have been tested for antibacterial activities wherein at 50 μg mL−1 , complex 5 inhibits the growth of K. pneumonia and at 100 μg mL−1 , ligand oxae (1) and its complex 2 were active against E. coli and K. pneumonia; complex 4 inhibited the growth of E. coli, K. pneumonia and B. subtilis. The antioxidant activities showed that complex 2 had the highest chelation ability towards Fe2+.

Item Type:	Article
Uncontrolled Keywords:	Lanthanum(iii) complex, DNA binding, Antiproliferative, Molecular-docking, antibacterial, antioxidant
Subjects:	500 Natural Sciences and Mathematics > 04 Chemistry and Allied Sciences > 24 Organic Chemistry
Divisions:	Food Microbiology
Depositing User:	Somashekar K S
Date Deposited:	19 Dec 2025 04:53
Last Modified:	19 Dec 2025 04:53
URI:	http://ir.cftri.res.in/id/eprint/20197

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