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

Journal of Molecular Structure, Год журнала: 2024, Номер 1306, С. 137882 - 137882

Опубликована: Фев. 26, 2024

Язык: Английский

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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

Journal of Molecular Liquids, Год журнала: 2025, Номер 421, С. 126872 - 126872

Опубликована: Янв. 8, 2025

Язык: Английский

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Thiazole derivatives as promising antimicrobial and antioxidant agents: insights from synthesis, bioactivity, and computational studies

Journal of Sulfur Chemistry, Год журнала: 2025, Номер unknown, С. 1 - 26

Опубликована: Апрель 24, 2025

Язык: Английский

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Exploring N-heterocyclic linked novel hybrid chalcone derivatives: synthesis, characterization, evaluation of antidepressant activity, toxicity assessment, molecular docking, DFT and ADME study

RSC Advances, Год журнала: 2025, Номер 15(20), С. 16187 - 16210

Опубликована: Янв. 1, 2025

Twelve N-heterocycle chalcones were synthesized, characterized, and screened. Benzo[ d ][1,2,3]triazolyl showed notable antidepressant activity. Docking studies revealed strong binding affinity.

Язык: Английский

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Antioxidant and Antimicrobial Potential of 1,8‐Naphthyridine Based Scaffolds: Design, Synthesis and in Silico Simulation Studies within Topoisomerase II

Chemistry & Biodiversity, Год журнала: 2024, Номер 21(6)

Опубликована: Март 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.

Язык: Английский

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

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(21)

Опубликована: Окт. 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.

Язык: Английский

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An efficient and simple approach for synthesizing indazole compounds using palladium-catalyzed Suzuki–Miyaura cross-coupling

RSC Advances, Год журнала: 2024, Номер 14(36), С. 26494 - 26504

Опубликована: Янв. 1, 2024

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

Язык: Английский

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Inhibition of DRP-1 mitochondrial mitophagy and fission by novel α-aminophosphonates bearing pyridine: synthesis, biological evaluations, and computer-aided design

BMC Chemistry, Год журнала: 2024, Номер 18(1)

Опубликована: Сен. 18, 2024

Язык: Английский

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DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Diamond and Related Materials, Год журнала: 2024, Номер unknown, С. 111873 - 111873

Опубликована: Дек. 1, 2024

Язык: Английский

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

Materials Chemistry and Physics, Год журнала: 2024, Номер unknown, С. 130328 - 130328

Опубликована: Дек. 1, 2024

Язык: Английский

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