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ABSTRACT This study reports the successful synthesis and characterization of five novel metal complexes (1–5) derived from the pyrrolopyrimidinehydrazide‐2‐chlorobenzaldehyde ligand, HPPHoCBA (L). The metal complexes demonstrated non‐electrolytic behavior and distinct geometries, as confirmed through comprehensive physicochemical analyses. Importantly, the synthesized complexes exhibited significantly enhanced antimicrobial, antioxidant, and cytotoxic activities compared to the ligand HPPHoCBA (L). Molecular docking studies revealed superior binding affinities of Pd(II) (1) and Cd(II) (4) complexes, which were further substantiated by pharmacophore modeling. Additionally, density functional theory (DFT) and molecular electrostatic potential (MEP) analyses provided insights into the stability and reactivity of these complexes, suggesting their potential in future therapeutic applications. These findings underscore the potential biomedical and industrial applications of the synthesized metal complexes. [ABSTRACT FROM AUTHOR]

We synthesized and characterized bioactive metal (II) complexes from a pyrimidine‐based Schiff base ligand, 4‐[2‐(4‐chlorobenzylidene) hydrazinyl]‐7H‐pyrrolo[2,3‐d]pyrimidine. Through thorough elemental analysis and various physicochemical techniques, we characterized both the ligand and its Zn(II), Cd(II), and Hg(II) complexes. Coordination of the metallic ion was established via nitrogen atoms from the ligand's pyrrolo and pyrimidine rings, yielding tetrahedral complexes of the type [M(PPHpCB)2]. These complexes are identified as non‐electrolytes due to their low molar conductance. Furthermore, we investigated the coordination behavior of the pyrimidine‐based Schiff base ligand (HPPHpCB) with metal ions through comprehensive spectroscopic analysis. 1H NMR spectral data showed bonding between HPPHpCB and metal ions, while UV spectra confirmed intra‐ligand and ligand‐to‐metal charge transfer transitions, indicating coordination through nitrogen atoms. The determination of tetrahedral geometry for metal complexes confirmed their diamagnetic properties. Analysis using 13C NMR and electrospray ionization mass spectra (ESI‐MS) revealed variations in chemical shifts, confirming successful complex formation and elucidating structural modifications, electronic interactions, and metal–ligand coordination modes. Moreover, evaluation of in vitro antimicrobial activities using the minimum inhibitory concentration (MIC) approach revealed significant antibacterial and antifungal activities for Hg(II) and Cd(II) complexes, respectively. The Hg(II) complex displayed superior antioxidant activity, while Zn(II) and Cd(II) complexes also demonstrated considerable potential. In vivo, cytotoxicity assessments against Artemia salina provided insights into the cytotoxic properties of ligands and metal complexes. Computational techniques suggested their potential in combating infectious ailments. Overall, our study establishes the synthesis, characterization, and multifaceted biological activities of metal (II) complexes derived from the pyrimidine‐based Schiff base ligand, highlighting their promising role in combating various infectious diseases. [ABSTRACT FROM AUTHOR]

one-pot three-component reactant system contains ethyl acetoacetate, hydroxylamine hydrochloride with various aromatic aldehyde, gives isoxazole derivatives by using sodium hypophosphate as a catalyst using the microwave method. The reaction is carried out in ethanol as a solvent medium, under mild conditions gives a good yield in a very short period. The cyclo condensation reaction was carried out in ethanol during the product formation process. The catalyst uses in this reaction act as a non-toxic, easy setup process, short periods, and soluble in ethanol with easily removed by washing with water. [ABSTRACT FROM AUTHOR]