Non-Covalent Interactions, Reactivity Analysis, Electronic Transition, Nlo by Quantum Computational Approach, and Molecular Docking Studies Of 2-Hydroxy-4-Hydrazinopyrimidine DOI

Alfind Paul Frit A,

R. Rajesh,

Tamizh Selvi K

et al.

Published: Jan. 1, 2024

Language: Английский

Interaction of toxic metals with Penta Variant Functional groups decorated carbon quantum dots: An In-silico Investigation using Density Functional Theory Calculations towards Water Remediation/quality Monitoring Applications DOI
Chedharla Balaji Sarath Kumar,

Sreeram Jayan,

Rence P. Reji

et al.

Journal of environmental chemical engineering, Journal Year: 2025, Volume and Issue: 13(1), P. 115307 - 115307

Published: Jan. 5, 2025

Language: Английский

Citations

0
Non-covalent interactions, reactivity analysis, electronic transition, NLO by quantum computational approach, molecular docking, and molecular dynamics studies of 2-Hydroxy-4-hydrazinopyrimidine as an anticancer agent DOI

Alfind Paul Frit A,

R. Rajesh,

K. Selvi

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1337, P. 142234 - 142234

Published: April 8, 2025

Language: Английский

Citations

0
Interaction of bioactive drugs, Glimepiride and Sitagliptin with copper clusters: DFT, SERS, docking and MD analyses DOI

Jamelah S. Al-Otaibi,

Y. Sheena Mary,

Fazli Sattar

et al.

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: unknown, P. 101712 - 101712

Published: April 1, 2025

Language: Английский

Citations

0
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
Non-Covalent Interactions, Reactivity Analysis, Electronic Transition, Nlo by Quantum Computational Approach, and Molecular Docking Studies Of 2-Hydroxy-4-Hydrazinopyrimidine DOI

Alfind Paul Frit A,

R. Rajesh,

Tamizh Selvi K

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0