Rationalization of the activity Profile of Pyruvate Kinase Isozyme M2 (PKM2) Inhibitors using 3D QSAR

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dc.contributor.authorKusuma, Merugumala
dc.contributor.authorArora, Sahil
dc.contributor.authorKalra, Sourav
dc.contributor.authorChaturvedi, Anuhar
dc.contributor.authorHeuser, Michael
dc.contributor.authorKumar, Raj
dc.date.accessioned2024-01-21T10:38:17Z
dc.date.accessioned2024-08-13T12:05:12Z
dc.date.available2024-01-21T10:38:17Z
dc.date.available2024-08-13T12:05:12Z
dc.date.issued2021-08-05T00:00:00
dc.description.abstractIntroduction: 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_US
dc.identifier.doi10.2174/1568026621666210804124555
dc.identifier.issn15680266
dc.identifier.urihttp://10.2.3.109/handle/32116/3522
dc.identifier.urlhttps://www.eurekaselect.com/195263/article
dc.language.isoen_USen_US
dc.publisherBentham Science Publishersen_US
dc.subject3D QSARen_US
dc.subjectCanceren_US
dc.subjectCoMFAen_US
dc.subjectCoMSIAen_US
dc.subjectField-based QSARen_US
dc.subjectPKM2 inhibitorsen_US
dc.subjectShikonin derivativesen_US
dc.titleRationalization of the activity Profile of Pyruvate Kinase Isozyme M2 (PKM2) Inhibitors using 3D QSARen_US
dc.title.journalCurrent Topics in Medicinal Chemistryen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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