Methoxyphenyl N-sulfamoyloxazolidinone Cu(II) and Co(II) complexes: Synthesis, DFT/B3LYP (B2PLYP) study and molecular docking

Electrophilic Modulation of the Superoxide Anion Radical Scavenging Ability of Copper(II) Complexes with 4-Methyl Imidazole

“…The crystallographic coordinates of [Cu­(C 4 H 6 N 2 ) 4 (NO 3 ) 2 ] ( 1 ) and [Cu­(C 4 H 6 N 2 ) 4 Cl 2 ] ( 2 ) obtained in this work and those of [Cu­(C 4 H 6 N 2 ) 4 Br 2 ] ( 3 ) reported previously by Näther et al were used for the electronic structure calculation in the gas phase with the B3LYP/6-311+G­(2d,2p) level of theory − using the GAUSSIAN 09 program . The B3LYP functional has proven to be valid previously in the analysis of the properties of CuZn-SOD, ,, SOD mimic Mn porphyrins, and ligands. ,, The chemical reactivity of the coordination compounds was analyzed (at the global, local, and condensed levels) taking as the reference point the electronic structure of the isolated molecules and using the DFT and the HSAB principle for soft–soft interactions (frontier-controlled soft–soft interactions). Global properties calculation: the electronic energy E values of the neutral (with N electrons), cationic (with N – 1 electrons), and anionic (with N + 1 electrons) species were calculated at the experimental geometry of the neutral compound to obtain the ionization potential I = E ( N – 1) – E ( N ), electron affinity EA = E ( N ) – E ( N + 1), chemical potential μ = −0.5­( I + EA), electronegativity χ = −μ, hardness η = 0.5­( I – EA), and electrophilicity ω = μ 2 /2η. ,− Condensed properties calculation: the condensed Fukui functions (intramolecular descriptor) for the atom k in the molecule A for nucleophilic f Ak + = q Ak ( N + 1) – q Ak ( N ) and radical f Ak 0 = q Ak ( N + 1) – q Ak ( N – 1) attacks − were obtained using the atomic charges q Ak from the Hirshfeld population analysis scheme .…”

“…37 The B3LYP functional has proven to be valid previously in the analysis of the properties of CuZn-SOD, 9,38,39 SOD mimic Mn porphyrins, and ligands. 40,41,42 The chemical reactivity of the coordination compounds was analyzed (at the global, local, and condensed levels) taking as the reference point the electronic structure of the isolated molecules and using the DFT and the HSAB principle for soft−soft interactions (frontier-controlled soft−soft interactions). Global properties calculation: the electronic energy E values of the neutral (with N electrons), cationic (with N − 1 electrons), and anionic (with N + 1 electrons) species were calculated at the experimental geometry of the neutral compound to obtain the ionization potential I = E(N − 1) − E(N), electron affinity EA = E(N) − E(N + 1), chemical potential μ = −0.5(I + EA), electronegativity χ = −μ, hardness η = 0.5(I − EA), and electrophilicity ω = μ 2 /2η.…”

Research Progress in HIV and Mycobacterium tuberculosis Inhibitors Containing Sulfonamide Moiety

“…Singh et al reported the antibacterial activity of aminopyrimidine-sulfonamide (APYS1) against M. tuberculosis. Figure 4 depicts the aminopyrimidine-sulfonamides (13)(14)(15) which exhibit low cytotoxicity and good potency against replicating M. tuberculosis (H37Rv). Among them, compound 13 showed the highest potency with a minimal bactericidal concentration (MBC99) of 0.6 mM, which is comparable to its minimal inhibitory concentration (MIC) of 0.3-0.6 mM.…”

“…For many years, sulfonamide has been utilized in a broad range of biological activities, including anti-HIV, antifungal, anticancer, antibacterial, antitumor, antituberculosis, antiinfammatory, insecticidal, antidiabetes, and antihepatitis applications [5][6][7][8][9][10][11][12][13]. Tese signifcant functions are attributed to biologically active molecules and their association with fve or six heterocyclicmembered rings linked to the sulfonyl group [14]. Allergic responses, such as respiratory and digestive tract diseases, are frequently linked to the use of sulfonamide drugs and are primarily attributable to the substitution at the N4 arylamine group position.…”