Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of ( Z )-1-(4-chlorophenyl)-3-(3-( E )-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one— in-vitro assay DOI

K V Aarthi,

Hemamalini Rajagopal,

V.S. Jeba Reeda

et al.

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: 57(10), P. 621 - 636

Published: Aug. 20, 2024

(Z)-1-(4-chlorophenyl)-3-(3-((E)-3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl)phenyl)prop-2-en-1-one (CCOP) has been explored through both experimental and theoretical investigation. The density functional theory was used to perform the computations. compound's geometrical structure optimized, comparisons were made between results calculated vibrational wavenumbers. Raman scattering active regions infrared intensities have determined. Light Harvesting Efficiency of CCOP determined be 0.88, derived from an f value 0.9735, indicating that 88% incident light can converted into influence. values for various solvents found 0.9119 (ethanol), 0.9024 (DMSO), 0.8919 (water), 0.8802 (gas). Wave function analysis identifies electron depletion areas using localization function. Through study molecular electrostatic potential Fukui functions, nucleophilic sites are discovered. Research on donor-acceptor interactions examines hyperconjugate intra- intermolecular charge transfer. antibacterial antifungal activity assay revealed moderate properties. minimum inhibitory concentration (MIC) Staphylococcus sp. Pseudomonas 750 µg/mL, while Escherichia coli Salmonella showed MIC 500 µg/mL. substance's drug-like qualities demonstrated Lipinski's criteria five, molecule is advised usage in pharmaceuticals utilizing ADMET form. Docking COOP with bacterial fungal proteins done, lowest binding energy −7.96 −6.96 kcal/mol attained 3X0V 3CHY protein. Exploiting dynamics simulations, stability compound investigated.

Language: Английский

Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole DOI

G.S. Fasiuddin,

A. Aathif Basha, Attar Kubaib

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 398, P. 124315 - 124315

Published: Feb. 23, 2024

Language: Английский

Citations

9
Potential energy surface, effect of solvents in molecular level, experimental spectra (FTIR, Raman, UV–visible & NMR), electronic, and dynamics simulation of isobavachalcone –Anti tuberculosis agent DOI
Nandini Mani,

D. Nicksonsebastin,

M. Prasath

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 392, P. 123465 - 123465

Published: Nov. 4, 2023

Language: Английский

Citations

20
Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects DOI
Jamelah S. Al‐Otaibi, Y. Sheena Mary,

Y. Shyma Mary

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 398, P. 124285 - 124285

Published: Feb. 18, 2024

Language: Английский

Citations

4
Research on the molecular structure, solvent effects, quantum computing, topology, and biological aspects of 4-phenylcoumarin-7-yl-methacrylate as an anticancer agent DOI
Feride Akman

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1320, P. 139660 - 139660

Published: Aug. 15, 2024

Language: Английский

Citations

4
Synthesis, characterization, antiproliferative, antibacterial activity, RDG, ELF, LOL Molecular docking and physico chemical properties of novel benzodiazepine derivatives DOI
G. Venkatesh, P. Vennila, Chandramohan Govindasamy

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140519 - 140519

Published: Oct. 28, 2024

Language: Английский

Citations

4
Synthesis and antimicrobial evaluation of novel quaternary quinolone derivatives with low toxicity and anti-biofilm activity DOI

Ye Qu,

Chen Gao,

Ruirui Li

et al.

European Journal of Medicinal Chemistry, Journal Year: 2025, Volume and Issue: 291, P. 117591 - 117591

Published: April 8, 2025

Language: Английский

Citations

0
Synthesis, Experimental and theoretical spectra, electronic, and medicinal properties of 3-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1,2,4-triazole DOI

M.B. Arthina Titlin,

Thomas Beena,

Mohammad Nikpassand

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139466 - 139466

Published: July 29, 2024

Language: Английский

Citations

2
Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative DOI Creative Commons

Md. Minhazul Abedin,

Tarun Kumar Pal, Md. Najem Uddin

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(14), P. e34556 - e34556

Published: July 1, 2024

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. foremost objective of this study to explore the molecular geometry aforementioned determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer antioxidant activities. structure optimized using B3LYP/6−311G+(d,p) level theory. completely characterized utilizing both experimental DFT approaches. Molecular electrostatic potential, frontier orbitals, Fukui function, likeness, in silico analyses were performed. Wave functional properties such localized orbital locator, electron localization function non-covalent interactions also simulated. screened for activities vitro technique. observed FT-IR, UV–Vis, 1H NMR results compared with simulated data fairly consistent. computational spectral findings confirm formation compound. Both π—π* n—π* transitions UV–Vis spectra. examined followed Pfizer, Golden Triangle, GSK, Lipinski's rules. Consequently, it possesses a more favorable absorption, distribution, metabolism, excretion, toxicity (ADMET) profile, making suitable candidate non-toxic oral use. Moreover, exhibited promising inhibition activity docking. showed against A549 cancer cells IC50 value 40.89 μg/mL moderate activity.

Language: Английский

Citations

1
Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of ( Z )-1-(4-chlorophenyl)-3-(3-( E )-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one— in-vitro assay DOI

K V Aarthi,

Hemamalini Rajagopal,

V.S. Jeba Reeda

et al.

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: 57(10), P. 621 - 636

Published: Aug. 20, 2024

(Z)-1-(4-chlorophenyl)-3-(3-((E)-3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl)phenyl)prop-2-en-1-one (CCOP) has been explored through both experimental and theoretical investigation. The density functional theory was used to perform the computations. compound's geometrical structure optimized, comparisons were made between results calculated vibrational wavenumbers. Raman scattering active regions infrared intensities have determined. Light Harvesting Efficiency of CCOP determined be 0.88, derived from an f value 0.9735, indicating that 88% incident light can converted into influence. values for various solvents found 0.9119 (ethanol), 0.9024 (DMSO), 0.8919 (water), 0.8802 (gas). Wave function analysis identifies electron depletion areas using localization function. Through study molecular electrostatic potential Fukui functions, nucleophilic sites are discovered. Research on donor-acceptor interactions examines hyperconjugate intra- intermolecular charge transfer. antibacterial antifungal activity assay revealed moderate properties. minimum inhibitory concentration (MIC) Staphylococcus sp. Pseudomonas 750 µg/mL, while Escherichia coli Salmonella showed MIC 500 µg/mL. substance's drug-like qualities demonstrated Lipinski's criteria five, molecule is advised usage in pharmaceuticals utilizing ADMET form. Docking COOP with bacterial fungal proteins done, lowest binding energy −7.96 −6.96 kcal/mol attained 3X0V 3CHY protein. Exploiting dynamics simulations, stability compound investigated.

Language: Английский

Citations

0