title: Design, Synthesis, Toxicity Estimation and Molecular Docking Studies of N-(furan-2-yl)-1-(5-substituted) phenyl-1,3,4-oxadiazol-2-yl) methanimine as Antitubercular Agents.
abstract: A series of novel N-(furan-2-yl)-1-(5-substituted) phenyl-1,3,4-oxadiazol-2-yl) methanimines (Fa-e) were synthesized and evaluated for antitubercular activity against Mycobacterium tuberculosis (H37Rv) strain by using alamar blue assay. The synthesized compounds were characterized based on IR, (1)HMR and mass spectral analysis. The toxicity profile was predicted by organic chemistry portal, a web based application for predicting in silico absorption, distribution, metabolism, excretion and toxicity, and the novel derivatives under study did not show any toxicity issues. The mechanism of action of the titled derivatives was predicted by docking on the Mycobacterium tuberculosis Enoyl-ACP reductase enzyme. The docking study concluded that Fb and Fa possessed good binding energy indicating more prominent interaction towards the active sites NAD and TYR 158. The antitubercular studies showed that the both Fa and Fb possessed significant activity with the MIC as low as 3.125 μg/ml.
authors.affiliation: Division of Drug Design and Medicinal Chemistry Research Lab, Department of Pharmaceutical Chemistry, Grace College of Pharmacy, Palakkad-678 004, India.
authors.forename: B
authors.initials: B
authors.lastname: Mathew
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, Madras Medical College Chennai-600 003, India.
authors.forename: J
authors.initials: J
authors.lastname: Suresh
authors.affiliation: Division of Drug Design and Medicinal Chemistry Research Lab, Department of Pharmaceutical Chemistry, Grace College of Pharmacy, Palakkad-678 004, India.
authors.forename: Githa E
authors.initials: GE
authors.lastname: Mathew
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, SRIPS, Coimbatore-641 044, India.
authors.forename: George
authors.initials: G
authors.lastname: Sonia
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmaceutical Science, Govt. Medical College, Trivandrum-695 011, India.
authors.forename: G K
authors.initials: GK
authors.lastname: Krishnan
keywords: 1,3,4-oxadiazole; Enoyl-ACP reductase; in silico ADMET; molecular docking