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• Pyrimidine Schiff bases are platelet aggregation inhibitors. • The synthesized complexes adopted varied geometries based on data obtained. • The compounds had enhanced radical scavenging potentials from antioxidant studies. • Cu-L2 had the highest binding affinity with 1WS3 from the fungus Aspergillus flevush. The amino-pyrimidine-based imine-chelators, 1-((pyrimidin-2-ylimino)methyl)naphthalene-2-ol(HL1), 2-(((2-hydroxynaphthalen-1-yl)methylene)amino)pyrimidine-4,6-diol(HL2) and 1-(((4,6-dimethylpyrimidin-2-yl)imino)methyl)naphthalen-2-ol(HL3) have been synthesized by facile reaction of 2‑hydroxyl-1-naphthaldehyde with 2-aminopyrimidine, 2-amino-4,6-dihydroxypyrimidine, and 2-amno-4,6-dimethypyrimidine respectively. The chelators were coordinated with Fe(II) sulfate and Cu(II) acetate to afford the corresponding complexes which were fully characterized. The Cu(II) complex exhibited superlative antimicrobial activity with an inhibitory growth zone reaching 26.5 mm outperforming both the chelators and the Fe(II) complexes. Thus Cu(II) complex has potential significance in new antibacterial drug designs and isolation. The impressive activity was due chelation which increased the lipophilic feature of the Cu(II) complex, thereby favouring its infiltration through the lipid layers of the bacterial membranes. However, compared to other samples, Fe-L2 has the best antifungal performance activity against Aspergillus niger, Aspergillus flevus, and Rhizopus stolonifer with inhibition zone of 29±1.4, 19±2.1 and 22±1 respectively. The C 18 H 12 N 5 O 6 antioxidant result confirmed that Cu-L2 had the highest scavenging ability (99.80%) at 200 μg/mL. Interestingly, Cu-L2 exhibited the highest antioxidant actions both in vitro and in silco evaluations, hence can serve as a potential antioxidant agent. Molecular docking determinations displayed a substantial binding affinity with the drug targets suggesting that the metallic compounds could be exploited for drugs design. [Display omitted] [ABSTRACT FROM AUTHOR]

A pyrimidine-based ligand, 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione (L), has been synthesized by the reaction of 2-aminopyrimidine with 2-hydroxy-1,4-napthoquinone. Reaction of the ligand with Ni(II), Co(II), Mn(II) and Zn(II) acetate gave the corresponding metal complexes which were characterized by spectroscopic techniques, (infrared, electronic), elemental analysis, room-temperature magnetometry, conductance measurements and thermogravimetry-differential scanning calorimetry (TG-DSC) analyses. The room-temperature magnetic data and electronic spectral measurements of the complexes gave evidence of 4-coordinate square planar/tetrahedral geometry. The thermal analyses values obtained indicated the monohydrate complexes. The antimicrobial screening of the compounds showed mild to very good results. The Mn(II) complex showed the best result within in the range of 11.5–29 mm. The electronic, structural and spectroscopic properties of the complexes were further discussed using density functional theory. Molecular docking studies showed significant binding affinity with the drug targets and the metal complexes have potentials to be used as drugs. [ABSTRACT FROM AUTHOR]

• Synthesis of a potassium salt of N,N-bis(3,3-dimethyl-allyl)-dithiocarbamate and its Ni(II), Pt(II) and Pd(II) complexes. • Single crystal X-ray diffraction studies for Pt (II) and Pd(II) complexes and magnetic susceptibility measure for the Ni(II) complex were done. • Antimicrobial susceptibility screening of the compounds was carried out using Bacillus subtilis, Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and C. albicans. • Molecular docking studies of the ligand and its coordination compounds with some enzymes responsible for the survival of these microbes were carried out. A potassium salt of N,N-bis(3,3-dimethyl-allyl)-dithiocarbamate has been synthesized from three step processes involving the synthesis of bis(3,3-dimethyl-allyl)-cyanamide and subsequent conversion to N,N-bis(3,3-dimethyl-allyl)amine. The dithiocarbamate ligand was obtained in a rapid exothermic reaction involving the amine and carbon disulfide in alkali medium, and its Ni(II), Pt(II) and Pd(II) complexes are reported. The characterization of the ligand and its metal complexes were carried out using various spectroscopic (FTIR, NMR, Mass) and magnetic susceptibility measurements. Square planar structures were proposed for the complexes as obtained from single crystal X-ray diffraction studies for Pt (II) and Pd(II) complexes and magnetic moment study for the Ni(II) complex. Antimicrobial susceptibility screening of the compounds was carried out using Gram positive strains: Bacillus subtilis and Staphylococcus aureus , Gram negative strains: Escherichia coli and Pseudomonas aeruginosa , and a fungal species: C. albicans. The drugs ciprofloxacin and ketoconazole were used as the reference standard drugs. The metal complexes showed significant antimicrobial activity. Thus, further study on this approach could pave a way for the development of dithiocarbamate-metal complex based antimicrobial agents. [Display omitted] [ABSTRACT FROM AUTHOR]