title: Design, synthesis and biological evaluation of 1,3,4-oxadiazole derivatives.
abstract: 3D QSAR analysis for the 21 molecules of 1,3,4-oxadiazoles was carried out by using k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) combined with various selection procedures. 30 3D QSAR models were generated; one of these models was selected on the basis of q(2) and pred_r(2) values. The selected Model has training set of 17 molecules and test set of 4 molecules with validation (q(2)) and cross validation (pred_r(2)) values of 0.6969 and 0.6148 respectively. Title compounds of 1,3,4-oxadiazole derivatives were synthesized by the ring closure reactions of various acylhydrazides with carbon disulphide (4a-e) and with aromatic acids in POCl(3) (5a-e). After structural elucidation, all the synthesized compounds were evaluated for their antimicrobial activity against Escherichia coli, Staphylococcus aureus and Staphylococcus epidermidis.
authors.affiliation: Department of Pharmaceutical Technology, MIET, Meerut, UP, India.
authors.forename: Keshari Kishore
authors.initials: KK
authors.lastname: Jha
authors.forename: Abdul
authors.initials: A
authors.lastname: Samad
authors.forename: Yatendra
authors.initials: Y
authors.lastname: Kumar
authors.forename: Mohd
authors.initials: M
authors.lastname: Shaharyar
authors.forename: Ratan Lal
authors.initials: RL
authors.lastname: Khosa
authors.forename: Jainendra
authors.initials: J
authors.lastname: Jain
authors.forename: Vikash
authors.initials: V
authors.lastname: Kumar
authors.forename: Priyanka
authors.initials: P
authors.lastname: Singh
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D015195:Drug Design; D009682:Magnetic Resonance Spectroscopy; D008826:Microbial Sensitivity Tests; D010069:Oxadiazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D017550:Spectroscopy, Fourier Transform Infrared; D013211:Staphylococcus aureus / Q000187:drug effects; D013212:Staphylococcus epidermidis / Q000187:drug effects
chemical_list: D000900:Anti-Bacterial Agents; D010069:Oxadiazoles