DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent DOI

J. Senthil kumar,

N. Karthik,

S. Sumathi

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(21)

Published: Oct. 29, 2024

ABSTRACT The 2,2,5‐trimethyl‐1,3‐dioxane‐5‐carboxylic acid (TDCA) using both theoretical and experimental methods have been studied. sample has subjected to XRD, FTIR, FT‐Raman, (C 13 H 1 ) NMR, UV–vis spectrum analysis. Then, calculations performed at the DFT/B3LYP/6‐311++G(d,p) higher based scale. geometrical parameters frequencies compared well. Theoretical NMR chemical shifts determined. Absorption wavelengths of UV–Vis were experimentally measured with TD‐DFT predictions. Detailed explanations given for frontier molecular orbitals, low density gradient, distribution Mulliken charges, electrostatic potential (MEP), RDG, localized orbital location, electron activities. Based on studied 2D image Hirschfield surfaces, H···H (65.6%) O···H/H···O (33.6%) are found as controlling interactions. A high binding affinity −6.5 Kcal/mol calculated against 4OAR protein. These findings molecule may be used an anticancer drug candidate, which helps explain structural stability, reactivity TDCA. High TDCA detected by in silico ADMET prediction.

Language: Английский

DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent DOI

J. Senthil kumar,

N. Karthik,

S. Sumathi

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(21)

Published: Oct. 29, 2024

ABSTRACT The 2,2,5‐trimethyl‐1,3‐dioxane‐5‐carboxylic acid (TDCA) using both theoretical and experimental methods have been studied. sample has subjected to XRD, FTIR, FT‐Raman, (C 13 H 1 ) NMR, UV–vis spectrum analysis. Then, calculations performed at the DFT/B3LYP/6‐311++G(d,p) higher based scale. geometrical parameters frequencies compared well. Theoretical NMR chemical shifts determined. Absorption wavelengths of UV–Vis were experimentally measured with TD‐DFT predictions. Detailed explanations given for frontier molecular orbitals, low density gradient, distribution Mulliken charges, electrostatic potential (MEP), RDG, localized orbital location, electron activities. Based on studied 2D image Hirschfield surfaces, H···H (65.6%) O···H/H···O (33.6%) are found as controlling interactions. A high binding affinity −6.5 Kcal/mol calculated against 4OAR protein. These findings molecule may be used an anticancer drug candidate, which helps explain structural stability, reactivity TDCA. High TDCA detected by in silico ADMET prediction.

Language: Английский

Citations

1