Design and synthesis of 2, 4 disubstituted thiazole derivatives as a potential anticancer agent: Molecular docking, synthesis, analysis, and biological activity study

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Prabodh V. Sapkale
Avinash V.Patil
Sandeep A. Patil


thiazole derivatives, anticancer, EGFR inhibitors, molecular docking, Lipinski’s Rule


Molecular docking studies were performed for the promising compounds to interpret their detected enzymatic activities based on their binding interactions with the receptor. Among the compounds studied, PVS 03 exhibited the highest docking score of -7.811 and had a strong affinity towards the receptor compared to other compounds. It also formed a hydrophobic bond with C10, C17, C18, and C14, which is essential for anticancer activity. All compounds were synthesized by the traditional synthesis method and the reaction was monitored by the TCL method. The percentage yield was calculated in that PVS 01 had a greater yield while PVS 04 showed a lower yield as shown in table 4, also % purity was carried out by the HPLC method in that PVS 10 have a greater purity while PVS 04 have less purity in the series of novel thiazole derivatives. Novel 2, 4 disubstituted thiazole derivatives were synthesized to screen their in vitro anticancer activity against Hep-G2 and MDAMB-231 cell lines. PVS 03 exhibited the best anticancer activity compared to dasatinib. However, PVS 06 and 07 showed no inhibition against MDAMB-231 cells, whilePVS01 to PVS 10 showed no inhibition against Hep-G2 cells. These previous encouraging results of biological evaluation of the newly synthesized thiazole could recommend an excellent framework for the detection of new potent antitumor leads. Overall, these findings suggest that the novel thiazole derivatives could be potential candidates for the development of EGFR inhibitors with improved anticancer activity.

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