Solid Acid-Catalyzed Green Synthesis of Bis-Schiff Bases: Spectroscopic, DFT, Molecular Docking, and ADMET Studies DOI

N. Dinesh kumar,

G. Thirunarayanan,

R. Elancheran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140603 - 140603

Published: Nov. 5, 2024

Language: Английский

An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity studies DOI Creative Commons

K.J. Rajimon,

N. Sreelakshmi,

Deepthi S. Rajendran Nair

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100462 - 100462

Published: Jan. 5, 2024

The synthesis, electrical structure, and biological characteristics of Schiff bases produced from nitro aniline 9-anthraldehyde have been thoroughly investigated in this work. Advanced spectroscopic methods, such as FT-IR, NMR, UV-VIS spectroscopies, were used to carefully characterise the compounds. synthesis was conclusively verified by FT-IR spectrum analysis, shown distinctive absorption bands that matched imine group's stretching vibrations. compounds' significant bathochromic shift, which is suggestive their electronic transitions, discovered UV–VIS analysis. reduced band gap has observed highlights molecules' reactivity. Through a variety wave function studies, distribution charge further clarified, offering insights into behaviour molecules. use insilico toxicity molecular docking, dynamics simulations, BSA DNA binding assays, antimicrobial potential synthesised compounds evaluated. This study unique since it first in-depth report on thorough theoretical analysis these chemicals.

Language: Английский

Citations

11
Exploring the structure and dynamics of a fluorescent schiff base (1E,1′E)-1,1′-(1,4-phenylene) bis(N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications DOI

K.J. Rajimon,

Abdullah Yahya Abdullah Alzahrani, Deepthi S. Rajendran Nair

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138546 - 138546

Published: May 4, 2024

Language: Английский

Citations

11
Three Novel Schiff Bases Based on Ninhydrin: Synthesis, Characterization, DFT, Anticancer, Antibacterial and Molecular Docking Studies DOI

Lakshmi V. Menon,

E. Manoj

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141497 - 141497

Published: Jan. 1, 2025

Language: Английский

Citations

0
Synthesis, docking simulation, DFT study, and anticancer evaluation of spiro[benzo[c]pyrano[3,2-a]phenazines] using [Fe3O4@SiO2-Pr-DABCO-Pr-CH3][OH]2 as a novel magnetically separable catalyst DOI
Rutuja Zond,

Reshma Yadav,

Nayak Devappa Satyanarayan

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142475 - 142475

Published: May 1, 2025

Language: Английский

Citations

0
A new novel series of vanillin-based hexaimine-Schiff bases: Synthesis, characterization and investigation of chromic and fluorescence properties DOI
Özlem Güngör, Levent Nuralın

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1310, P. 138371 - 138371

Published: April 16, 2024

Language: Английский

Citations

2
Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) DOI

T. Sankar Ganesan,

N. Elangovan,

Ranjith P. Karuvalam

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 29, 2024

The study extensively examined N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) (6D). Advanced spectroscopic techniques, including IR, Raman, NMR, and UV-VIS spectroscopies, were employed to analyse the molecule. Schiff base was ultimately confirmed using NMR spectrum analysis. revealed a notable bathochromic change in compound, indicating their electronic transitions. By HOMO–LUMO bond gap titled compound reactivity sites identified. 6D band is 3.70 eV. Various wave function investigations like MESP, HOMO–LUMO, RDG, ELF, LOL, ALIE conducted elucidate distribution of charge, providing valuable insights into behaviour molecules. biological probability synthesised assessed docking study. Using MEP investigations, we confirm nucleophilic electrophilic attacking sites. In study, protein Bovine cytochrome bc1 complex stigma Tellin bound (PDB ID–1PP9) downloaded. identified most stable minimum binding energy –6.26 kcal/mol.

Language: Английский

Citations

2
Cooperative surface multifunctional sites of Pd/Bi2MoO6 nanosheets for precise synthesis of Schiff bases via one-pot photocatalytic coupling of benzyl alcohol and nitrobenzene DOI
Xinwei Cui, Chen Huang,

Shuzhao Sun

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 564, P. 114329 - 114329

Published: June 20, 2024

Language: Английский

Citations

1
Assessing [DMAP-DABCO]AcO as an effective dual basic ionic liquid for the synthesis of Chromeno[2,3-d]pyrimidine derivatives and Exploring their Anti-Cancer activity through computational analysis DOI
Pravin R. Kharade,

D. S. Gaikwad,

Sanket Rathod

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 416, P. 126484 - 126484

Published: Nov. 12, 2024

Language: Английский

Citations

1
Synthesis and Characterization of 4-Hydroxy-3-((2-Hydroxy-3-Methoxybenzylidene)Amino)Benzenesulfonic Acid and Its Metal Complexes and their Antimicrobial Activity DOI
Şenol YAVUZ, Dursun Ali Köse, Sevil Özkınalı

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140364 - 140364

Published: Oct. 11, 2024

Language: Английский

Citations

0
Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study DOI
Monsurat Alarape Raimi,

Abdullah Ola Rajee,

Terkumbur E. Gber

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(3)

Published: Feb. 27, 2024

Language: Английский

Citations

0