Design, synthesis, molecular docking, density functional theory and antimicrobial studies of some novel benzoxazole derivatives as structural bioisosteres of nucleotides

Erol, MeryemCelik, IsmailTemiz-Arpaci, OzlemKaynak-Onurdag, FatmaOkten, Suzan2024-06-122024-06-1220210739-11021538-0254https://doi.org/10.1080/07391102.2020.1760134https://hdl.handle.net/20.500.14551/18113A series of some novel 2-(p-tert-butylphenyl)-5-(3-substituted-propionamido)benzoxazole derivatives have been designed, synthesized, evaluated for antimicrobial activity and have performed molecular docking studies against penicillin-binding protein 4 (PBP4) and active and allosteric site of PBP2a; were calculated some theoretical quantum parameters and absorption, distribution, metabolism and excretion (ADME) descriptors. B9 acted at minimum inhibitory concentration (MIC) = 8 mu g/mL against S. aureus, E. faecalis and their drug-resistant isolates and also formed with GLU145 (1.74 angstrom) and ILE144 (1.89 angstrom) two hydrogen bonds at allosteric site of PBP2a with Glide emodel score: -42.168. Delta E of compound B9 had moderate value of all compounds with 0.14742. Communicated by Ramaswamy H. Sarmaen10.1080/07391102.2020.1760134info:eu-repo/semantics/openAccessADME PredictionAntimicrobial ActivityBenzoxazoleDFTMolecular DockingSpectroscopic InvestigationsDftResistanceDesign, synthesis, molecular docking, density functional theory and antimicrobial studies of some novel benzoxazole derivatives as structural bioisosteres of nucleotidesArticle39930803091N/AWOS:0005337205000012-s2.0-8508484561732323628Q2