title: 1,3,4-oxadiazole derivatives: synthesis, characterization, antimicrobial potential, and computational studies.
abstract: We report the synthesis and biological assessment of 1,3,4-oxadiazole substituted 24 derivatives as novel, potential antibacterial agents. The structures of the newly synthesized derivatives were established by the combined practice of UV, IR, (1)H NMR, (13)C NMR, and mass spectrometry. Further these synthesized derivatives were subjected to antibacterial activity against all the selected microbial strains in comparison with amoxicillin and cefixime. The antibacterial activity of synthesized derivatives was correlated with their physicochemical and structural properties by QSAR analysis using computer assisted multiple regression analysis and four sound predictive models were generated with good R(2), R(adj)(2), and Fischer statistic. The derivatives with potent antibacterial activity were subjected to molecular docking studies to investigate the interactions between the active derivatives and amino acid residues existing in the active site of peptide deformylase to assess their antibacterial potential as peptide deformylase inhibitor.
authors.affiliation: M. M. College of Pharmacy, Maharishi Markandeshwar University, Mullana, Ambala, Haryana 133207, India.
authors.forename: Suman
authors.identifier: 0000-0002-5102-7372
authors.initials: S
authors.lastname: Bala
authors.affiliation: M. M. College of Pharmacy, Maharishi Markandeshwar University, Mullana, Ambala, Haryana 133207, India.
authors.forename: Sunil
authors.identifier: 0000-0001-5531-6019
authors.initials: S
authors.lastname: Kamboj
authors.affiliation: M. M. College of Pharmacy, Maharishi Markandeshwar University, Mullana, Ambala, Haryana 133207, India.
authors.forename: Anu
authors.initials: A
authors.lastname: Kajal
authors.affiliation: M. M. College of Pharmacy, Maharishi Markandeshwar University, Mullana, Ambala, Haryana 133207, India.
authors.forename: Vipin
authors.initials: V
authors.lastname: Saini
authors.affiliation: Shivalik College of Pharmacy, Nangal, Punjab 140126, India.
authors.forename: Deo Nanadan
authors.initials: DN
authors.lastname: Prasad
mesh_terms: D000581:Amidohydrolases / Q000737:chemistry; D000596:Amino Acids / Q000737:chemistry; D000658:Amoxicillin / Q000494:pharmacology; D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects*; D020134:Catalytic Domain; D020682:Cefixime / Q000494:pharmacology; D008826:Microbial Sensitivity Tests; D010069:Oxadiazoles / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000596:Amino Acids; D000890:Anti-Infective Agents; D010069:Oxadiazoles; C583463:1,3,4-oxadiazole; D000658:Amoxicillin; D020682:Cefixime; D000581:Amidohydrolases; C084507:peptide deformylase