Cited by Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

Synthesis, solvent role, absorption and emission studies of cytosine derivative DOI

N. Elangovan,

Natarajan Arumugam, Abdulrahman I. Almansour

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(7), P. e28623 - e28623

Published: March 26, 2024

The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. structural characteristics of the compound determined optimized WB97XD/cc-pVDZ basis set. vibrational frequencies were computed subsequently compared to experimental frequencies. We investiated electronic properties in gas solvent phases using time-dependent density functional theory (TD-DFT) approach, them values. fluorescence study showed three different wavelengths indicating nature optical material properties. Frontier molecular orbital (FMO) electrostatic potential (MEP) analyses conducted for title compound, electron localized functions (ELF) locators (LOL) used identify positions delocalized atoms. Non-covalent interactions (H-bond interactions) investigated reduced gradients (RDGs). objective determine physical, chemical, biological C5NV. docking between C5NV 2XNF protein, its lowest binding energy score is −7.92 kcal/mol.

Language: Английский

Citations

Solvent role in molecular structure level, structural and topology investigations, molecular docking and antimicrobial activity studies on sulpha drug derivative DOI

N. Elangovan,

Natarajan Arumugam

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1303, P. 137570 - 137570

Published: Jan. 14, 2024

Language: Английский

Citations

Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative DOI

Subramaniyan Arulmurugan,

Jasmine P. Vennila, Helen P. Kavitha

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 400, P. 124570 - 124570

Published: March 25, 2024

Language: Английский

Citations

Comparison study (experimental and theoretical), hydrogen bond interaction through water, donor acceptor investigation and molecular docking study of 3,3-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol DOI

N. Elangovan,

Munusamy Thirumavalavan,

T. Sankar Ganesan

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 16

Published: April 24, 2024

The novel Schiff's base (CS6) was synthesized and confirmed by various studies. B3LYP/cc-pVDZ basis set used for theoretical study the results indicated that both experimental studies correlated well. interaction energy of CS6-water complex calculated using local decomposition analysis found to be -7.28 kcal/mol. TD-TFT method calculation electronic absorption spectrum. This observed wavelength simulated in spectra were almost similar. electrophilic nucleophilic attacking sites titled compound identified FMO MEP highest stabilization (30.19 kcal/mol) formed LP (2) O24 anti-bonding σ*(C18-C19) NBO study. localized delocalized electrons ELF LOL hydrogen bond as well physical chemical properties CS6 it showed a moderate similarity drugs. docking dehydro-L-gulonate decarboxylase inhibitor (1Q6O) could interact with binding -5.26 kcal/mol.Communicated Ramaswamy H. Sarma.

Language: Английский

Citations

Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine DOI

N. Elangovan,

T. Sankar Ganesan,

A. Vishveshwaran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139346 - 139346

Published: July 17, 2024

Language: Английский

Citations

Solvents and their influence on electronic properties in IEFPCM solvation model, anticancer activity, and docking studies on (E)-2-((4-chlorobenzylidene) amino)phenol DOI

K.P. Lisha,

N. Elangovan,

K. Manoj

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 415, P. 126404 - 126404

Published: Nov. 3, 2024

Language: Английский

Citations

Computational Investigation and Antimicrobial Activity Prediction of Potential Antiviral Drug DOI

V. Sasikala,

V. Balachandran,

N. Elangovan

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1323, P. 140711 - 140711

Published: Nov. 10, 2024

Language: Английский

Citations

Synthesis, spectral, DFT, topology, NCI and molecular docking studies of (1E,1′E)-N, N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine) DOI

Velmurugan Tamilselvi,

M. Arivazhagan,

Munusamy Thirumavalavan

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138808 - 138808

Published: May 31, 2024

Language: Английский

Citations

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

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives DOI

Shivangi Shivangi,

Subrata Das,

Susital Mal

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(17)

Published: April 26, 2024

Abstract Bromouracil derivatives are synthesized using an environmentally acceptable bromination protocol involving NaBr as a promoter. A minimum of 1.5 equivalent was required to reach the maximum yield. The reactions were conducted in acidic medium presence H 2 O under ambient conditions. We successfully ten novel 5‐bromouracil available our laboratory and characterized them various spectroscopic methods such 1 H‐NMR, 13 C‐NMR, SC‐XRD. All screened for anti‐bacterial activities against gram‐positive gram‐negative bacteria. In particular, compounds 5‐bromo‐4‐chloro‐6‐methylpyrimidin‐2‐amine 5‐bromo‐6‐chloropyrimidine‐2,4‐diamine exhibited prominent antibacterial activity E. coli with IC 50 values ~9.8 ~5.7 μg/mL. structural‐activity relationship revealed that −NH group both bromo affirms improving activity. Molecular docking studies also supported experimental result showed good binding energy −4.4 ( ) −4.8 b kcal/mol primase.

Language: Английский

Citations