Microwave assisted palladium catalyzed carbon-carbon bond formation on novel benzimidazole derivatives: photophysical properties, molecular docking and DFT study.

Heliyon, Journal Year: 2025, Volume and Issue: 11(3), P. e42105 - e42105

Published: Jan. 22, 2025

In the present study, novel benzimidazole compounds are synthesized, utilizing Suzuki coupling and acid-amine reaction. The formation of all synthesized derivatives was confirmed through various spectroscopic techniques, including 1H, 13C, Carbon DEPT-135, H-H COSY, HSQC, HRMS. UV-Vis fluorescence spectra were recorded. Particularly, among compounds, compound 9o (304.06 nm) exhibited higher λmax in spectroscopy, while 9j (396.16 highest emmision intensity spectroscopy. Furthermore, density functional theory (DFT) calculations performed at B3LYP/6-31G'(d,p) foundational level set. These aimed to predict chemical reactivity newly by assessing parameters such as HOMO-LUMO energy gap value, ionization potential, electrostaic electron affinity, electronegativity, global hardness, softness values. Subsequently, a molecular docking analysis on protein associated with Bcl-2 conjunction venetoclax, 9g (-10.77 kcal/mol) indicating most significant binding affinity investigated.

Language: Английский

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Comprehensive Study of a Mercaptopyridine Derivative: Single Crystal Structure, Spectral Characterization, DFT, In silico Studies, and Biological Activity

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(2)

Published: Jan. 1, 2025

Abstract In this present study, a new compound 2‐{[(2,3,5,6‐tetramethylphenyl)methyl]sulfanyl}pyridin‐1‐ium bromide (MCPD1) was synthesized from mercaptopyridine and mono bromo durene. Single crystal X‐ray diffraction, 1 H NMR, 13 C FT‐IR were used to characterize the structure. The single diffraction results indicated that title crystallizes in monoclinic system with P 21/c space group lattice parameters of = 12.806(4) Å,b 9.266(3) Å, c 14.919(4) Å is stabilized by strong intermolecular hydrogen bond. Hirshfeld surface analysis, technique for quantifying molecular interactions, employed investigate Theoretical studies done density function theory using B3YLP method 6–311 ++ G(d,p) basis set firefly program. SCXRD Experimental are confirmed theoretical structural physicochemical features compound. silico including docking ADME analysis revealed drug‐likeness higher binding affinity less cytotoxic nature. DNA ability studied. exhibits significant activity against SK‐MEL‐2 melanoma cells moderate MCF‐7 breast cancer cells, demonstrating its potential as versatile anticancer agent.

Language: Английский

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Selective Recognition of Oncogene Promoter C-Myc G-Quadruplex: Design, Synthesis, and In Vitro Evaluation of Naphthalimide and Imidazo[1,2-a]pyrazines for Their Anticancer Activity

ACS Applied Bio Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 22, 2025

c-Myc is a transcription factor that overexpressed in most human cancers. Despite its challenging nature, we have developed series of naphthalimide-imidazopyrazine conjugates to target c-Myc. The library synthesized derivatives was tested for their anticancer activity against nine-panel cancer cell lines. Compound 8eb showed excellent cytotoxicity all the lines, with range growth inhibition from -98.79% 96.62% at single-dose concentration 10-5 M. Further, employed 5-dose assay same which efficacy varying concentrations an MG-MID GI50 value 2.61 μM. Biophysical studies were performed explore interaction Pu27 over ct-DNA, oncogene promotor Pu22, and telomere, binding constant 1.3 × 107 M-1. Additionally, experiments get insights into mechanism between promoter. A molecular docking study unveiled stacking compound G4 DNA through groove binding, where very few reports are available, favorable energy -9.2 kcal/mol. Moreover, pharmacokinetic HOMO-LUMO gap analysis underscored potency active candidate. compound's ability toward HSA also assessed, results suggested effective HSA, revealing potential easy delivery site. above findings these newly candidates potent offer promising avenue as stabilizers.

Language: Английский

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Ring opening and recyclization reactions with 3-functionalized chromones: Recent synthetic approaches for five, six and seven membered heterocycles

Synthetic Communications, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 24

Published: Feb. 12, 2025

Language: Английский

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An efficient and environmentally benign domino protocol for the synthesis of spirodihydropyridines using europium-doped ZnO nanoparticles as recyclable and reusable heterogeneous catalyst

Research on Chemical Intermediates, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 24, 2025

Language: Английский

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Tuning optical and electronic properties of novel Pyrano[3,2-c] Quinoline-Based indole (AEIHPQ) for efficient Photosensing performance

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 116467 - 116467

Published: April 1, 2025

Language: Английский

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