Cytotoxic, antimicrobial, and Angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics DOI

B. Roopashree,

B. Mahesh,

Ramith Ramu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141141 - 141141

Published: Dec. 1, 2024

Language: Английский

Quantum computational investigation into the optoelectronic and NLO properties of C8H8O3.C3H7NO2 single crystal DOI
P. Jayaprakash, R. Ramachandran, S. Selvaraj

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1319, P. 139488 - 139488

Published: Jan. 1, 2025

Language: Английский

Citations

2
Highly selective copper recovery from industrial wastewater via electric field-enhanced ultrafiltration assisted with a picolyl-modified polyelectrolyte DOI

Liang Tian,

Lei Jin, Ming Chen

et al.

Water Research, Journal Year: 2025, Volume and Issue: 274, P. 123090 - 123090

Published: Jan. 4, 2025

Language: Английский

Citations

0
Synthesis, Characterization, Molecular Docking, and Computational Study of novel Spirothiazolidinone Compounds DOI
Mohammed G. Mukhlif,

Omar J. Mahdi,

Mustafa J. Bichan

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141517 - 141517

Published: Jan. 1, 2025

Language: Английский

Citations

0
Characterization of a new pyran derivative: Synthesis, structure, and DFT analysis DOI

C. Udhaya Kumar,

Kannan Gokula Krishnan, S. Balachandran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1325, P. 140961 - 140961

Published: Dec. 7, 2024

Language: Английский

Citations

1
Novel benzothiophene‒tethered 1,3,4‒oxadiazoles as potent antimicrobial targets: Design, synthesis, biological evaluation, DFT exploration and in silico docking study DOI

S Z Bava Bohurudeen,

Anilkumar Ambala,

Tejeswara Rao Allaka

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140251 - 140251

Published: Oct. 1, 2024

Language: Английский

Citations

0
Comprehensive Theoretical Insights on Spectroscopic Characterization, Solvent Effect (Polar and Nonpolar) in Electronic behavior, Topological Insights, and Molecular Docking Prediction of Taurolidine DOI Open Access

A. Mani,

R Elaiyaraja

International Research Journal of Multidisciplinary Technovation, Journal Year: 2024, Volume and Issue: unknown, P. 54 - 70

Published: Nov. 11, 2024

In recent decades, sulfur-containing compounds have played a significant role in biological applications because of their unique and chemical characteristics. Taurolidine, derivative the amino acid taurine, has been characterized theoretically utilizing Density Functional Theory (DFT) at B3LYP approach along with 6-311++G(d,p) basis set. The impact solvents on electronic characteristics, Molecular electrostatic potential (MEP), Fourier Orbital (FMO) polar (water ethanol) nonpolar (toluene chloroform) analyzed. bond distances S1-C16 S1-C17 simulated 1.817 Å observed 1.743 1.739 Å, respectively. These are increased compared to other due influence sulfur atoms. distinctive vibrational wavenumbers taurolidine revealed peaks for SO2, CH2, CN, NH groups. intramolecular interactions responsible stabilizing molecular structure addressed using NBO analysis shows stabilization energy from electron-donating lone pair oxygen O6 antibonding S2-N10 19.88 KJ/mol by transition LP(3)- σ*. bonding characteristics reactive sites (electron-rich electron-poor) confirmed Mulliken MEP analysis. carbons (C17 C16) emphasize negative sulfonyl (SO2) group ortho position. topological insights, ELF LOL, were spotted Multiwfn software, highlighting localized delocalized electron regions within crystal structure. addition, docking was performed predict antagonist activity against β-catenin protein, yielding binding -6.86 KJ/mol, which confirms its antiproliferative property.

Language: Английский

Citations

0
Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach DOI

G. Vijayakumari,

P. Divya,

N. Iyandurai

et al.

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 16

Published: Nov. 18, 2024

Quantum mechanical features of fexofenadine, along with various spectroscopic experimental techniques. The predicted vibrational frequencies are comparable to the obtained spectra during molecular geometry and analysis processes. Utilizing Fukui function natural bond orbital analysis, sites that react within molecule were investigated. Theoretical approach Ultraviolet outcomes then checked spectra. most stable ligand-protein interactions found using docking in a biological investigation includes different receptors. Comprehensive molecule's pharmacokinetic profile encompassed drug-likeness assessment pharmaceutical properties, while dynamics simulations probed its stability, as outlined study's title.

Language: Английский

Citations

0
Cytotoxic, antimicrobial, and Angiogenesis inhibition activity of novel Cobalt(II) complexes of substituted benzimidazole: Molecular docking simulation and Inhibition kinetics DOI

B. Roopashree,

B. Mahesh,

Ramith Ramu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141141 - 141141

Published: Dec. 1, 2024

Language: Английский

Citations

0