Cited by Quantitative Intermolecular Interactions (Cl⋯Cl, Cl⋯F, and F⋯F) Analysis of Halogen Substituted Nicotinonitrile Derivatives and In-silico Anti-diabetic Activity

Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent: Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction investigations by the DFT method DOI

Arulraj Ramalingam, A. Thangamani,

Abir Sagaama

и другие.

Materials Chemistry and Physics, Год журнала: 2024, Номер 320, С. 129447 - 129447

Опубликована: Май 10, 2024

Язык: Английский

Процитировано

Development of Thiazolidinone-Based Pyrazine Derivatives: Synthesis, Molecular Docking Simulation, and Bioevaluation for Anti-Alzheimer and Antibacterial Activities DOI

Uzma Jehangir,

Shoaib Khan, Rafaqat Hussain

и другие.

Journal of Chemistry, Год журнала: 2024, Номер 2024, С. 1 - 13

Опубликована: Янв. 22, 2024

It is well recognized that heterocyclic compounds have exceptional biomedical applications, which has led scientists to become increasingly interested in their use this field the recent past. aim of study, using a multistep method based on thiazolidinone derivative synthesis, synthesize derivatives derived from pyrazine molecules (1–12). As result analyzing 1H-NMR, 13C-NMR, and HREI-MS data, structures these were determined. The minimum inhibitory concentration (MIC) drugs was also determined alongside donepezil (IC50 = 10.10 ± 0.10 µM) determine potential as anti-Alzheimer agents. Among screened derivatives, 1 4.10 0.20 µM), 2 2.20 4 2.30 5 5.80 0.30 6 6.30 8 5.20 9 0.40 10 8.30 11 8.10 0.70 showed potent activity. In addition, synthesized moieties against E. coli whether there any antimicrobial properties. found most more inhibitors bacterial growth comparison streptomycin, reference drug. There been several molecular docking experiments conducted gain deeper understanding how interact with active sites enzymes greater functional mechanisms.

Язык: Английский

Процитировано

Comprehensive Investigation on the Synthesis, Molecular Structure, Anticancer Activities, and MAPK6 Protein Binding of MABPC through Molecular and Biomolecular Spectroscopy Approaches DOI

Kumaran Manogaran,

T. Sivaranjani,

M. Ishwariya

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142025 - 142025

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

Synthesis, docking studies, in silico ADMET predictions, DFT calculations, and photophysical properties of thiazole-anthracene hybrids as potent EGFR inhibitors DOI

Rambabu Palabindela, Ramakrishna Bodapati, Prabhakar Myadaraveni

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1317, С. 139067 - 139067

Опубликована: Июнь 19, 2024

Язык: Английский

Процитировано

A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface, and molecular docking of the anti-tumor compound (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop‑2-en-1-one DOI

A. Ram Kumar,

S. Selvaraj,

A. S. Vickram

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1323, С. 140708 - 140708

Опубликована: Ноя. 10, 2024

Язык: Английский

Процитировано

Molecular Structure, Spectroscopy, Molecular Docking and ADMET Studies of 2,5-Dimethylbenzaldehyde Semicarbazone as Potent Breast Cancer Agent DOI

S. Sumathi,

S. Jeyavijayan,

N. Karthik

и другие.

Asian Journal of Chemistry, Год журнала: 2024, Номер 36(9), С. 2025 - 2037

Опубликована: Авг. 30, 2024

The vibrational wavenumbers of 2,5-dimethylbenzaldehyde semicarbazone (DBS) were compared using the DFT-B3LYP/6-311++G(d,p) method after FTIR and FT-Raman spectra measured in ranges 4000-400 cm-1 4000-0 cm-1, respectively. computed experimental XRD results with optimized geometries. energy gap between lowest unoccupied molecular orbital (LUMO) highest occupied (HOMO) as well molecule electrostatic potentials (MEP) has been illustrated charge density distributions indicative biological response. absorption generated time-dependent functional theory calculations on same basis set. An investigation natural bonds revealed strong electron delocalization whereas electrical properties have elucidated Fukui function Mulliken analysis. Molecular contributions investigated densities states (DOS) spectrum. docking investigation, which was conducted against protein 1AQU associated breast cancer that largest binding -8.3 kcal/mol. To assess drug-likeness compound, an ADMET analysis also examined. Novel insights structure will become possible a result these theoretical findings.

Язык: Английский

Процитировано

Quantitative Intermolecular Interactions (Cl⋯Cl, Cl⋯F, and F⋯F) Analysis of Halogen Substituted Nicotinonitrile Derivatives and In-silico Anti-diabetic Activity DOI

Amit K. Jaiswal,

Manima Mishra,

Murli Dhar Mitra

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140372 - 140372

Опубликована: Окт. 12, 2024

Язык: Английский

Процитировано