Spectroscopic Characterization, Quantum Chemical, Molecular Docking, Antibacterial and Anticancer Studies on Ethyl Coumarin-3-Carboxylate: an Antibacterial and Lung Cancer Agent DOI
S. Mohan,

M. R. Meera,

A. Rathika

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 17

Published: Nov. 9, 2023

The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the Ethyl Coumarin-3-Carboxylate (ECC) molecule were carried out. ECC compound’s pharmacological properties also investigated, utilizing antibacterial anticancer activity investigations. Initially, was optimized by density functional theory B3LYP method with a 6-311 G++ (d,p) basis set using Gaussian 09 W program. molecular structure provides harmonic vibrational frequencies molecule. observed computed wavenumbers assigned found to be well correlated. UV-Vis absorption spectrum analysis indicates that contains π →π* n → π* electronic transitions. Frontier orbital confirmed reactivity bioactivity ECC, while Mulliken atomic charge distribution pinpointed molecule’s reactive sites. Antibacterial testing demonstrated inhibitory effect on various bacterial strains, particular impact Klebsiella pneumonia. In vitro, assessments showcased ECC's stronger effects A549 lung cancer cell lines compared HeLa cervical lines. Additionally, in silico docking investigations provided further validation compound can inhibit function epidermal growth factor receptor, associated cancer. As result, this study lays foundation for development novel drugs treatment.

Language: Английский

Anticancer (cytotoxic, anticlonogenic, antimetastatic, immunomodulatory actions) properties of 3,5‐dibromosalicylaldehyde against glioblastoma cells and DFT analyses (FT‐IR, Raman, NMR, UV) as well as a molecular docking study DOI Open Access
Ebru Karakaş Sarıkaya, Sultan Çelik,

Merve Özcan Türkmen

et al.

Biology of the Cell, Journal Year: 2025, Volume and Issue: 117(2)

Published: Feb. 1, 2025

The primary objectives of this study were to characterize 3,5-dibromosalicylaldehyde (3,5-DBSA) and, investigate its antiproliferative, antimetastatic, cytotoxic, and immunoregulatory properties. NMR, Raman, UV, FT-IR spectroscopies used 3,5-DBSA. Potential conformations 3,5-DBSA evaluated using Spartan's MMFF method. Geometry optimization calculations Gaussian software calculated conformation energy values. Subsequently, FT-IR, UV (ethanol) NMR (DMSO) parameters calculated. experimental spectrum was compared theoretical spectroscopic data. present investigation investigated 3,5-DBSA's anticancer properties; therefore, docking done once the stable structure had been identified. Identifying is crucial molecular studies. In order identify mechanism by which binds PI3K as a therapeutic target, utilized. This work first show that anticlonogenic, immunomodulatory in glioblastoma cell line U87MG healthy fibroblast L929 cells. Cytotoxicity anti-clonogenicity studies antiproliferative activities, whereas wound healing assays assessed migration. effects measuring Netrin-1 IL-6 protein levels. According our findings, may treat glioblastoma. analyzes conformational search, characterization, docking, structural

Language: Английский

Citations

0
New Hydrazide-Hydrazone Derivatives Containing Coumarin and Indole Moiety: Synthesis, Spectroscopic Characterization and DFT Studies DOI
Müjgan Yaman, Onur Turhan

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140237 - 140237

Published: Sept. 1, 2024

Language: Английский

Citations

0
The impact of Bromine substitution on molecular structure and spectroscopic properties of (E)-3-(2-phenylhydrazineylidene) chromane-2, 4-dione DOI
Tarun Yadav, Indrajit Karmakar,

A.K. Vishwkarma

et al.

Journal of the Indian Chemical Society, Journal Year: 2024, Volume and Issue: unknown, P. 101531 - 101531

Published: Dec. 1, 2024

Language: Английский

Citations

0
Spectroscopic Characterization, Quantum Chemical, Molecular Docking, Antibacterial and Anticancer Studies on Ethyl Coumarin-3-Carboxylate: an Antibacterial and Lung Cancer Agent DOI
S. Mohan,

M. R. Meera,

A. Rathika

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 17

Published: Nov. 9, 2023

The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the Ethyl Coumarin-3-Carboxylate (ECC) molecule were carried out. ECC compound’s pharmacological properties also investigated, utilizing antibacterial anticancer activity investigations. Initially, was optimized by density functional theory B3LYP method with a 6-311 G++ (d,p) basis set using Gaussian 09 W program. molecular structure provides harmonic vibrational frequencies molecule. observed computed wavenumbers assigned found to be well correlated. UV-Vis absorption spectrum analysis indicates that contains π →π* n → π* electronic transitions. Frontier orbital confirmed reactivity bioactivity ECC, while Mulliken atomic charge distribution pinpointed molecule’s reactive sites. Antibacterial testing demonstrated inhibitory effect on various bacterial strains, particular impact Klebsiella pneumonia. In vitro, assessments showcased ECC's stronger effects A549 lung cancer cell lines compared HeLa cervical lines. Additionally, in silico docking investigations provided further validation compound can inhibit function epidermal growth factor receptor, associated cancer. As result, this study lays foundation for development novel drugs treatment.

Language: Английский

Citations

0