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


EROL M. , ÇELİK İ. , Temiz-Arpaci O., Kaynak-Onurdag F., Okten S.

Journal of Biomolecular Structure and Dynamics, vol.39, no.9, pp.3080-3091, 2021 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 9
  • Publication Date: 2021
  • Doi Number: 10.1080/07391102.2020.1760134
  • Title of Journal : Journal of Biomolecular Structure and Dynamics
  • Page Numbers: pp.3080-3091
  • Keywords: ADME prediction, antimicrobial activity, benzoxazole, DFT, molecular docking, SPECTROSCOPIC INVESTIGATIONS, DFT, RESISTANCE

Abstract

© 2020 Informa UK Limited, trading as Taylor & Francis Group.A 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 µg/mL against S. aureus, E. faecalis and their drug-resistant isolates and also formed with GLU145 (1.74 Å) and ILE144 (1.89 Å) two hydrogen bonds at allosteric site of PBP2a with Glide emodel score: −42.168. ΔE of compound B9 had moderate value of all compounds with 0.14742. (Figure presented.) Communicated by Ramaswamy H. Sarma.