Pyridone based analog synthesis, study and molecular docking studies

Laldingluaia Khiangte, Ved Prakash Singh


Multicomponent condensation reactions (MCRs) principles are used to synthesis the dihydropyridone, followed by oxidation to synthesis the pyridone. The crystals of both the compounds were determined by using the single-crystal X-ray diffraction method. Dihydropyridone are found as racemic mixture and crystalized as co-crystal. Hirshfeld surface analysis is done in all the structure for analysis of various intermolecular interactions. The synthesised compounds were docked with Kinesin Eg5 protein and Survivin protein to analyse their binding affinities. The binding interactions of all the compounds are found in the cavity of Eg5 with the ester group protrudes outside the cavity. The chlorobenzene ring of compounds 4 & 5 is directed towards the hydrophobic region, but compound 5 favours the hydrophilic region of the active sites of Eg5 protein. The compound 5 interacts with the survivin protein in the allosteric cavity near the dimerization interface and resemble the pose of the reference compound. The results of this studies shows that the crystal compounds 3, 4 & 5 might induce apoptosis through inhibition of survivin and Eg5 proteins, and thus, it could be a promising anticancer agent.

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Khiangte ET AL 2022


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Indian Science and Technology Foundation (ISTF)

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