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Information × Registration Number 0221U100294, 0120U100110 , R & D reports Title Studies of novel low molecular weight compounds as potential broad spectrum bioregulators. popup.stage_title Head Metelytsia Larysa O., к.б.н. Registration Date 04-01-2021 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description2 The objects of study are imidazolium, pyridinium, guanidinium, phosphonium based onium salts and and azole derivatives as bioregulators of a wide range of antimicrobial activity. The subjects of study are antimicrobial activity, QSAR modeling and docking. The purpose of the work is in vitro study a series of onium salts and azole derivatives as new potential antimicrobials using QSAR and molecular docking methods. The antimicrobial potential of long-terminal onium salts is provided by the alkyl radical length functionalized by polar ester and/or hydroxyl groups. The antimicrobial properties of triphenylphosphonium salts are determined by the nature of the heteroatom in the azole ring, substituents at positions 2 and 5 of the heterocycle and the type of anion. Candida albicans N-myristoyltransferase and Staphylococcus aureus glycosyltransferase are proposed as potential molecular targets action of long-chain and phosphonium onium salts respectively. The created homologous 3D model of fructose-1,6-bis-phosphataldolase C. albicans is proposed as a tool for searching and designing of new 4-phosphorylated 1,3-oxazole derivatives with a specific molecular mechanism of action. Results obtained demonstrate the actuality and the promise of further research into novel azole derivatives-based regulators as effective antimicrobials. Product Description popup.authors Hodyna Diana M. Derev'yanko Kateryna Yu. Kalashnikova Larisa Ye. Kovalishyn Vasiliy V. Semenyuta Ivan V. Trush Mariya М. Shut Oleksandr О. popup.nrat_date 2021-01-04 Close