Subtle Structural Variations in Imidazole-based Biomaterials: An Experimental and Computational Investigation DOI

Dhakshinamurthy Divya,

Kathiravan Poornima,

Venkatesan Srinivasan

et al.

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: unknown, P. 130328 - 130328

Published: Dec. 1, 2024

Language: Английский

4,5-difluoro-2-((m-tolylimino)methyl)phenol: Investigations on a synthesized Schiff base with in silico medicinal approaches and DFT studies DOI
Songül Şahin

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1306, P. 137882 - 137882

Published: Feb. 26, 2024

Language: Английский

Citations

4
Spectral inspection, Hirshfeld surface, electronic and topological properties, Fukui functions in different solvents, 4-(4-ethyl-phenyl)-3-phenyl-1,2,4-oxadiazol-5(4H)-one – Anticonvulsant activities DOI
Aslı Eşme, Yeşim S. Kara

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: 421, P. 126872 - 126872

Published: Jan. 8, 2025

Language: Английский

Citations

0
Thiazole derivatives as promising antimicrobial and antioxidant agents: insights from synthesis, bioactivity, and computational studies DOI
Keshav B. Gangurde, Rahul A. More, Vishnu A. Adole

et al.

Journal of Sulfur Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 26

Published: April 24, 2025

Language: Английский

Citations

0
Antioxidant and Antimicrobial Potential of 1,8‐Naphthyridine Based Scaffolds: Design, Synthesis and in Silico Simulation Studies within Topoisomerase II DOI
Nadia A. A. Elkanzi, Hajer Hrichi,

Alaa Muqbil Alsirhani

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(6)

Published: March 9, 2024

Abstract A series of spiro β ‐Lactams ( 4 a – c , 7 ) and thiazolidinones 5 8 possessing 1,8‐naphthyridine moiety were synthesized in this study. The structure the newly compounds has been confirmed by IR, 1 H‐NMR, 13 C NMR, mass spectra, elemental analysis. tested vitro for their antibacterial antifungal activity against various strains. antimicrobial data showed that most displayed good efficacy both bacteria fungi. structure‐activity relationship (SAR) studies suggested presence electron‐withdrawing chloro 3 b nitro groups at para position phenyl ring improved compounds. free radical scavenging assay all exhibited significant antioxidant on DPPH. Compounds (IC 50 =17.68±0.76 μg/mL) =18.53±0.52 highest compared to ascorbic acid =15.16±0.43 μg/mL). Molecular docking also conducted support SAR results.

Language: Английский

Citations

3
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy DOI
Karthick Arumugam,

Azar Zochedh,

Kaliraj Chandran

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(21)

Published: Oct. 26, 2024

ABSTRACT Breast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation cells within breast tissue can manifest in several subtypes, classified by expression hormone receptors. The main objective this work to assess effect solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) quantum chemical calculations ability 2M4AP bind with proteins associated cancer. non‐toxic nature was initially validated through drug‐likeness studies it complies Lipinski's criteria. optimization structure carried out gas liquid phase DFT technique B3LYP/6‐311++G (d, p) level. Then electronic spectrum calculated TD‐DFT transition determined be n → σ *. steadiness, charge dispersal properties were assessed band energy value 5.58 eV (gas) 5.64 (liquid), exhibiting stable confirmation structure. Topological characteristics exhibited intermolecular connections along features. From simulated results, (water) very minimal both phase. Further, docking studies, highest binding score −7.3 kcal/mol progesterone receptor, confirming better react hormone‐positive Ramachandran plot confirms stability interacted amino acids ligand molecule. Thus, considered as potent candidate for treatment after clinical studies.

Language: Английский

Citations

3
An efficient and simple approach for synthesizing indazole compounds using palladium-catalyzed Suzuki–Miyaura cross-coupling DOI Creative Commons
Bandaru Gopi,

V. Vijayakumar

RSC Advances, Journal Year: 2024, Volume and Issue: 14(36), P. 26494 - 26504

Published: Jan. 1, 2024

Suzuki–Miyaura cross-coupling, density functional theory, and auto-docking investigations were used to determine the effectiveness stability of indazole derivatives.

Language: Английский

Citations

0
Inhibition of DRP-1 mitochondrial mitophagy and fission by novel α-aminophosphonates bearing pyridine: synthesis, biological evaluations, and computer-aided design DOI Creative Commons
Hend A. Hekal, Maha M. Salem,

Hayam A. Abd El Salam

et al.

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: Sept. 18, 2024

Language: Английский

Citations

0
DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy DOI
Adel Alhowyan, Wael A. Mahdi, Ahmad J. Obaidullah

et al.

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: unknown, P. 111873 - 111873

Published: Dec. 1, 2024

Language: Английский

Citations

0
Subtle Structural Variations in Imidazole-based Biomaterials: An Experimental and Computational Investigation DOI

Dhakshinamurthy Divya,

Kathiravan Poornima,

Venkatesan Srinivasan

et al.

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: unknown, P. 130328 - 130328

Published: Dec. 1, 2024

Language: Английский

Citations

0