Abstract
A series of 5-phenylsubstiuted 1, 3, 4 thiadiazoles clubbed with furan moiety (Fa-Fe) by means of azomethine linkage have been synthesized. All the newly synthesized compounds were characterized by IR,1HNMR and Mass analyses. All the synthesized molecules have been predicted as anti-tubercular in nature by PASS in silico approach. In vitro anti-tubercular screening was performed by alamar blue assay method on Mycobacterium tuberculosis H37Rv strain. Among the synthesized derivatives Fb and Fe were active at 3.125 µg/mL against Mycobacterium tuberculosis H37Rv strain. The mechanism of action of the active compounds was carried out by docking of receptor enoyl-ACP reductase. It has been concluded that both Fb and Fe posses a significant interaction of hydrogen bonding and electrostatic attraction with Tyr 158 and Met103 in the active site of enzyme.
Highlights
Tuberculosis (TB), a lung infection is one of the contagious and deadly diseases which have added to the woes of the mankind
It is necessary to perform the docking of 1-cyclohexyl-N -(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide into the active site of enoyl-ACP reductase (2H7M), before docking the test compounds for validate the molecular docking program prescribed in the current study
The synthetic strategy involves in the formation 1(furan-2-yl)-N-(5-substituted phenyl-1, 3, 4-thiadiazol-2yl) methanimines (Fa-Fe) was accomplished in three steps and the steps were outlined in (Figure 3)
Summary
Cite this article: Mathew B, Mathew GE, Sonia G, Kumar A, Charles NP, Kumar P. Design of 1-(furan-2-yl)-N-(5-substituted phenyl-1, 3, 4-thiadiazol-2-yl) methanimine derivatives as EnoylACP reductase inhibitors: Synthesis, molecular docking studies and antitubercular activity.
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