Kusuma, MerugumalaArora, SahilKalra, SouravChaturvedi, AnuharHeuser, MichaelKumar, Raj2024-01-212024-08-132024-01-212024-08-132021-08-051568026610.2174/1568026621666210804124555http://10.2.3.109/handle/32116/3522Introduction: Pyruvate kinase isozyme M2 (PKM2) was observed to be overexpressed and play a key role in cell growth and cancer cells' metabolism. During the past years, phytochemicals have been developed as new treatment options for chemoprevention and cancer therapy. Natural re-sources, like shikonin (naphthoquinone) and its derivatives, have emerged to be high potential therapeutics in cancer treatment. Methods: Our study aimed to design novel anti-tumour agents (PKM2 inhibitors) focusing on the shikonin scaffold with a better activity using computational methods. We applied a three-dimensional quantitative structure-activity relationship (3D-QSAR) approach using Field-based QSAR. Results: The Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were performed on a series of forty shikonin derivatives, including shikonin, to develop robust models and rationalize the PKM2 inhibitory activity profile by building a correlation between structural features and activity. Conclusion: These predictive computational models will further help the design and synthesis of potent PKM2 inhibitors and their fast biological assessment at a low cost. � 2021 Bentham Science Publishers.en-US3D QSARCancerCoMFACoMSIAField-based QSARPKM2 inhibitorsShikonin derivativesArticlehttps://www.eurekaselect.com/195263/article