A new class of 1, 3, 4-oxadiazoles substituted stearic/palmitic acid analogues were prepared.
In-silico docking studies have been done into the crystal structure of thioesterase domain of human fatty
acid synthase (2PX6) that gave some important structural information on the ligand binding interactions.
The residues His 2481, Tyr 2462 & Ala 2448 formed hydrogen bonds with 1, 3, 4–oxadiazole ring. All
the target compounds exhibited good binding interactions with the active site residues. Cytotoxicity has
been done for some selected compounds against human lung carcinoma cell lines (A-549) by SRB method. The compounds
showed strong cytotoxicity.
Keywords: Fatty acids, GLIDE, heterocycles, cytotoxicity, molecular docking, 1, 3, 4-oxadiazole.
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