title: Synthesis, characterization and molecular docking studies of some new 1,3,4-oxadiazolines bearing 6-methylpyridine moiety for antimicrobial property.
abstract: A new series of 3-acetyl-2-aryl-2H/methyl-5-[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, 1H NMR, 13C NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine.
authors.affiliation: Department of Studies in Chemistry, Mangalore University, Mangalagangothri, Karnataka 574 199, India; SeQuent Scientific Limited, No. 120 A&B, Industrial Area, Baikampady, New Mangalore, Karnataka 575 011, India.
authors.forename: P C
authors.initials: PC
authors.lastname: Shyma
authors.forename: Balakrishna
authors.initials: B
authors.lastname: Kalluraya
authors.forename: S K
authors.initials: SK
authors.lastname: Peethambar
authors.forename: Sandeep
authors.initials: S
authors.lastname: Telkar
authors.forename: T
authors.initials: T
authors.lastname: Arulmoli
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects*; D018360:Crystallography, X-Ray; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D010069:Oxadiazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D011725:Pyridines / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000890:Anti-Infective Agents; D010069:Oxadiazoles; D011725:Pyridines
keywords: 1,3,4-Oxadiazole; 6-Methyl nicotinate; Antimicrobial studies; Antioxidant studies; Molecular docking studies