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In light of the increasing antibiotic resistance, it is crucial to discover new antimicrobial medications. Pyridazines are frequently investigated in research for the development of new chemical entities with enhanced therapeutic properties. Their structure allows for significant flexibility in the attachment of various functional groups, which is essential for drug discovery.Our work focuses on synthesizing new pyridazine derivatives (7a, 7b, 7c and 7d) through coupling reactions with various amino esters. The structures of these compounds have been analyzed using spectroscopic measurements including 1H, 13C NMR, IR, and mass spectroscopy. The compounds showed positive effects against two bacterial strains: Escherichia coli: ATCC25922 and Staphylococcus aureus: CIP543154. Molecular docking results of the protein 7AZ5 indicated significant affinities with these molecules through hydrogen bonds. Compounds 7a and 7d demonstrated the highest binding energies and the best antimicrobial activity, suggesting their potential as a model for creating novel and potent antimicrobial compounds.

The development of novel antimicrobial drugs is crucial due to the increasing problem of antibiotic resistance. A new series of 1,4-disubstituted-1,2,3-triazole derivatives containing a cytosine moiety (3a, 3b, 3c and 3d) were synthesized using 1,3-dipolar cycloaddition in a mixture of ethanol and water under Cu(I)-catalyzed with N-alkyl: 1-(prop-2-ynyl)-4-amino-2-oxopyrimidine 2 as dipolarophiles and azide derivatives (sucre-azoture) as dipoles. The desired products were obtained in good yields by reacting with a catalytic amount of copper (II) sulfate and sodium ascorbate. The structure of these compounds was analyzed and characterized using spectroscopic measurements such as 1H NMR, 13C NMR, and mass spectroscopy. Encouragingly, all cycloaddition molecules exhibited promising activity against various bacterial strains including Staphylococcus aureus and Escherichia coli. The crystal structure modeling of protein 7AZ5 demonstrated strong binding affinities through hydrogen bonds with these molecules. The cycloaddition compounds displayed the highest binding energies in terms of antimicrobial efficacy. This suggests that these substances could serve as an effective model for the development and production of new and potent antimicrobial agents.

The title compound, C22H16N4O2, contains two pyridine rings and one methoxycarbonylphenyl group attached to a pyridazine ring which deviates very slightly from planarity. In the crystal, ribbons consisting of inversion-related chains of molecules extending along the a-axis direction are formed by C—HMthy...OCarbx (Mthy = methyl and Carbx = carboxylate) hydrogen bonds. The ribbons are connected into layers parallel to the bc plane by C—HBnz...π(ring) (Bnz = benzene) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (39.7%), H...C/C...H (27.5%), H...N/N...H (15.5%) and O...H/H...O (11.1%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, C—HMthy...OCarbx hydrogen-bond energies are 62.0 and 34.3 kJ mol−1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/6-311G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

The title compound, C18H16N4O, consists of a 3,6-bis(pyridin-2-yl)pyridazine moiety linked to a 4-[(prop-2-en-1-yloxy)methyl] group. The pyridine-2-yl rings are oriented at a dihedral angle of 17.34 (4)° and are rotated slightly out of the plane of the pyridazine ring. In the crystal, C—HPyrd...NPyrdz (Pyrd = pyridine and Pyrdz = pyridazine) hydrogen bonds and C—HPrpoxy...π (Prpoxy = prop-2-en-1-yloxy) interactions link the molecules, forming deeply corrugated layers approximately parallel to the bc plane and stacked along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...H (48.5%), H...C/C...H (26.0%) and H...N/N...H (17.1%) contacts, hydrogen bonding and van der Waals interactions being the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, the C—HPyrd...NPyrdz hydrogen-bond energy is 64.3 kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the title compound, C27H30N4O6·H2O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, O—Hwater...Opyran, O—Hwater...Omethoxymethyl and O—Hwater...Npyridazine hydrogen bonds link the molecules into chains along [010]. In addition, weak C—Hdioxolo...Odioxolo hydrogen bonds and a weak C—Hmethoxymethyl...π interaction complete the three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (55.7%), H...C/C...H (14.6%), H...O/O...H (14.5%) and H...N/N...H (9.6%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Electrochemical measurements are also reported.