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    Biological evaluation of Schiff bases containing dopamine as antibacterial/antifungal and potential Anti COVID-19 agents: Design, synthesis, characterization, molecular docking studies, and ADME properties
    (Elsevier, 2023) Unlu, Ayse; Ozmen, Ummuhan Ozdemir; Alyar, Saliha; Ozturk, Ali; Alyar, Hamit; Gunduzalp, Ayla Balaban
    In this study, Schiff bases containing dopamine were synthesized and their antimicrobial activities were investigated in vitro. What makes this study unique is the use of dopamine as a starting compound, which has not been previously explored for the synthesis of Schiff bases with acetophenone substituents. These newly synthesized compounds exhibit important pharmacological properties, and their structures have been thoroughly characterized using elemental analysis, 1H NMR, 13C NMR, and FT-IR methods. In the next phase of the study, we evaluated the antimicrobial activities of these dopamine Schiff bases against seven different bacterial and fungal isolates. Remarkably, one compound, 5NO2-afdop, demonstrated exceptionally high antibacterial activity (MIC: 0.078 & mu;g/ml) against Gram-positive bacteria, namely Staphylococcus aureus and Staphylococcus epidermis. Its activity was even superior to that of the reference drugs sulfisoxazole and sulfamethoxazole (MIC: 0.312 & mu;g/ml). This finding highlights the potential of the synthesized compound as a promising antimicrobial agent. Moreover, in-silico studies, the 5NO2-afdop compound shows comparable activity against the major protease of SARS-CoV2, the virus responsible for the COVID-19 pandemic. To assess the drug-likeness of all synthesized compounds, we employed the five Lipinski rules and conducted ADME predictions. These analyses provided valuable insights into the compounds' pharmacological profiles, suggesting their potential as drug candidates.. Additionally, molecular docking studies shed light on the interactions between the synthesized compounds and their target proteins. Notably, 5NO2-afdop exhibited the strongest antibacterial activity against the S. aureus protein (PDB ID: 4FGD) and displayed promising antiviral activity against the SARS-CoV-2 major protease (PDB ID: 5R80). These docking results further support the potential of 5NO2-afdop as a dual-action compound with antibacterial and antiviral properties.
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    NEW SULFONYLHYDRAZONES CONTAINING METHANE SULFONIC ACID HYDRAZIDE HAVING HUMAN ANTI-CARBONIC ANHYDRASE AND ANTI- MICROBIAL ACTIVITY: SYNTHESIS, SPECTROSCOPIC CHARACTERIZATION, ELECTROCHEMICAL PROPERTIES, AND BIOLOGICAL ACTIVITIES
    (Soc Chemists Technologists Madeconia, 2021) Uzun, Demet; Erdogdu, Ebru; Gunduzalp, Ayla Balaban; Ozdemir, Ummuhan Ozmen; Ozturk, Ali; Ozbek, Neslihan; Kaya, Kerem
    In this work, new sulfonylhydrazones nomenclatured as 3,5-ditertbutylsalicylaldehyde methanesulfonylhydrazone (II), 3-tertbutylsalicylaldehyde methanesulfonylhydrazone (III), and 5-bromosalicylaldehyde methanesulfonylhydrazone (IV) were synthesized by the reaction of methanesulfonicacidhydrazide (I) with 3,5-ditertbutylsalicylaldehyde, 3-tertbutylsalicyl aldehyde, and 5-bromosalicylaldehyde. The structures of the aromatic sulfonylhydrazones were determined by using elemental analysis, UV-Vis, FT-IR, H-1-NMR, and C-13-NMR methods. The structure of IV was also supported with the X-ray diffraction method. Sulfonamides were generally investigated for their inhibitory effects on human carbonic anhydrase isoenzymes (hCAs). Synthesized alkylsulfonylhydrazones have a sulfonamide group, which is the most important pharmacophore for the carbonic anhydrase (CA) inhibition efficiency like the reference agent acetazolamide (AAZ). The enzyme inhibition trends of alkylsulfonylhydrazones on the hCA I isoenzyme were qualitatively investigated by cyclic voltammetry (CV) and differantial pulse voltammetry (DPV). Also, the inhibition activities of sulfonylhydrazones were determined by using UV-Vis spectrophotometry, and their inhibition parameters, such as K-m, IC50, and K-i, were calculated. Among the tested compounds, IV was found to be the most active compound on the hCA I isoenzyme with an IC50 value of 4.86x10(-6) M, whereas II and III were found to be the least potent compounds on hCA I with an IC50 value of 3.96x10(-4) M and 5.58x10(-5) M, respectively. All of the compounds showed excellent inhibition activity against gram-negative bacteria (Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, Stenotrophomonas maltophilia) and gram-positive bacteria (Staphylococcus aureus, Staphylococcus epidermidi), with minimum inhibitory concentration (MIC) values less than that of standard drugs (sulfamethoxazole and sulfisoxazole). In addition, all of the compounds exhibited excellent antifungal inhibition against C. albicans and A. fumigatus, with MIC values of 8-16 mu g/ml, which were 2-4 fold higher than the standard drug fluconazole (32 mu g/ml).