Synthesis, anticancer evaluation, in‐silico ADMET and molecular docking studies for tailored pyrazolo‐benzothiazole hybrids
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DOI: 10.1002/ajoc.202400187
Abstract: The present article demonstrates the regioselective synthesis, characterization, and biological evaluation of eighteen novel pyrazolo‐benzothiazole hybrid molecules 5a‐5r. We have utilized β,β‐ditosyloxy ketones protocol to synthesize these hybrid molecules. The synthesized compounds were tested for… read more here.
Keywords: molecular docking; docking studies; cancer; synthesis ... See more keywords
In Silico Molecular Docking and in Vitro Antimicrobial Evaluation of Novel 2‐(4‐(3‐(4‐formylphenoxy)propyl)‐1H‐1,2,3‐triazol‐1‐yl)‐N‐phenylacetamides
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DOI: 10.1002/ajoc.202400489
Abstract: A series of new 2‐(4‐(3‐(4‐formylphenoxy)propyl)‐1H‐1,2,3‐triazol‐1‐yl)‐N‐phenylacetamides was successfully designed and synthesized via the click reaction. The alkyne agent 4‐(pent‐4‐yn‐1‐yloxy) benzaldehyde was prepared from 4‐hydroxybenzaldehyde and 5‐chloropent‐1‐yne. Meanwhile, the 2‐azido‐N‐phenylacetamides were obtained by the azidation of 2‐chloro‐N‐phenylacetamides… read more here.
Keywords: molecular docking; formylphenoxy propyl; triazol phenylacetamides; propyl triazol ... See more keywords
Design and Synthesis of Novel Spiro [Chromane‐2,4'‐Piperidin]‐4‐one Derivatives: Anti‐proliferative Investigation and Molecular Docking Studies
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DOI: 10.1002/ajoc.202400604
Abstract: Chemists around the globe are extensively working for remedial solutions to cancer, one of the greatest health hazards. We have synthesized twenty‐three novel spiro [chromane‐2,4'‐piperidin]‐ 4 ‐one derivatives (KBS and KMS series of analogues) as… read more here.
Keywords: chromane piperidin; molecular docking; spiro chromane; piperidin one ... See more keywords
Antioxidant, DNA interaction, molecular docking and cytotoxicity studies of aminoethylpiperazine‐containing macrocyclic binuclear copper(II) complexes
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DOI: 10.1002/aoc.3669
Abstract: A series of new macrocyclic binuclear copper(II) complexes of the type [Cu2L1–5(ClO4)](ClO4) (1–5) were synthesized by template condensation between precursor compounds 2,6-bis(4-aminoethylpiperazin-1-ylmethyl)-4-substituted phenols and 2,6-diformyl-4-substituted phenols. The synthesized precursors and complexes were characterized using regular… read more here.
Keywords: copper complexes; binuclear copper; macrocyclic binuclear; cytotoxicity ... See more keywords
Synthesis, characterization and biological activities of two novel orthopalladated complexes: Interactions with DNA and bovine serum albumin, antitumour activity and molecular docking studies
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DOI: 10.1002/aoc.3740
Abstract: [Pd(L1)(C,N)]CF3SO3 and [Pd(L2)(C,N)]CF3SO3 (L1 = 2,2′-bipyridine, L2 = 1,10-phenanthroline and C,N = benzylamine) novel orthopalladated complexes have been synthesized and characterized using various techniques. The binding of the complexes with native calf thymus DNA (CT-DNA) was monitored using UV–visible… read more here.
Keywords: orthopalladated complexes; bovine serum; serum albumin; molecular docking ... See more keywords
Exploration of Novel Nickel(II) and Copper(II)–Levofloxacin Mixed‐Ligand Complexes: Structural Study, DFT Insights, Molecular Docking, and In Vitro Bioactivity Assessment
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DOI: 10.1002/aoc.70108
Abstract: In this study, we combined NiCl2 and CuCl2 with levofloxacin (LEV) in the presence of 2,6‐di(1H‐pyrazol‐1‐yl)pyridine (DPP) to generate two novel NiLEVDPP and CuLEVDPP mixed‐ligand complexes. Evaluating their antibacterial, antifungal, anti‐inflammatory, and antioxidant properties was… read more here.
Keywords: molecular docking; spectroscopy; ligand complexes; levofloxacin ... See more keywords
Synthesis, Characterization, Molecular Docking, and In Vitro Biological Activities of Schiff Base Metal Complexes With Furan Moiety
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DOI: 10.1002/aoc.70116
Abstract: Herein, Cu(II), Zn(II), and Cd(II) complexes with furan‐derived Schiff base ligand, (E)‐N1,N1‐diethyl‐N2‐(furan‐2‐ylmethylene)ethane‐1,2‐diamine(DEF), were synthesized. The synthesized ligand and M(II) (M = Cu, Zn, and Cd) complexes were characterized to confirm their purity and successful synthesis using 1H… read more here.
Keywords: molecular docking; spectroscopy; schiff base; biological activities ... See more keywords
Design, Synthesis, Physicochemical Characterization, and Prospective Pharmaceutical Applications of Novel Tetra‐Dentate Salen Complexes: DFT and Molecular Docking Insights
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DOI: 10.1002/aoc.70269
Abstract: Some novel salen metal chelates of Cu(II), Ni(II), VO(II), and Pd(II) were synthesized using the ligand 2,2'‐((1E,1'E)‐((4, 5‐dimethyl‐1,2‐phenylene) bis(azaneylylidene)) bis(methaneylylidene)) bis(4‐bromophenol). These complexes were extensively characterized through m.p., elemental analysis, TGA, conductivity, and UV–visible spectroscopy.… read more here.
Keywords: molecular docking; docking insights; complexes dft; salen ... See more keywords
Design and Study of Novel Ni(II), Co(II), and Cu(II) Complexes With Hydrazone Ligand: Structural Characterization, DFT Analysis, and Assessment of Cytotoxic and Antioxidant Activities Supported by Molecular Docking Studies
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DOI: 10.1002/aoc.70344
Abstract: A series of Ni(II), Co(II), and Cu(II) complexes with N′1,N′2‐bis((E)‐1‐(pyridin‐2‐yl)ethylidene)oxalohydrazide (H2OHS) were synthesized and characterized using FT‐IR, UV–Vis, NMR, ESR, and thermal analyses. Density functional theory (DFT) calculations confirmed structural stability, electronic properties, HOMO–LUMO gaps,… read more here.
Keywords: molecular docking; docking studies; study novel; complexes hydrazone ... See more keywords
Silatrane‐Linked Schiff Base Triazole for Al (III) Detection: Bridging Photophysical Studies with Biological Activity and Molecular Docking Insights
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DOI: 10.1002/aoc.70432
Abstract: In the current work, modified Schiff base triazole appended silatrane (6) has been synthesized using the copper(I) catalyzed alkyne azide cycloaddition (CuAAC) approach. The organosilatrane (6) has been utilized for the detection of Al (III)… read more here.
Keywords: detection; base triazole; molecular docking; schiff base ... See more keywords
The effect of Cu(II) ion on antioxidant and DNA‐binding mechanism of baicalein and scutellarein: Spectroscopic, theoretical, and molecular docking study
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DOI: 10.1002/aoc.7390
Abstract: Flavonoids are a group of polyphenolic compounds known to possess good radical scavenging activity. It was also shown that their anti/prooxidant properties are strongly structure‐dependent and can be modified by metal ion binding. The structural… read more here.
Keywords: molecular docking; spectroscopic theoretical; effect; ion ... See more keywords