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Synthesis and 3D-QSAR study of 1,4-dihydropyridine derivatives as MDR cancer reverters

Radadiya, Ashish ORCID:, Khedkar, Vijay, Bavishi, Abhay, Vala, Hardevsinh, Thakrar, Shailesh, Bhavsar, Dhairya, Shah, Anamik and Coutinho, Evans 2014. Synthesis and 3D-QSAR study of 1,4-dihydropyridine derivatives as MDR cancer reverters. European Journal of Medicinal Chemistry 74 , pp. 375-387. 10.1016/j.ejmech.2014.01.011

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A series of symmetrical and unsymmetrical 1,4-dihydropyridines were synthesized by a rapid, single pot microwave irradiation (MWI) based protocol along with conventional approach and characterized by NMR, IR and mass spectroscopic techniques. The compounds were evaluated for their tumor cell cytotoxicity in HL-60 tumor cells. A 3D-QSAR study using CoMFA and CoMSIA was carried out to decipher the factors governing MDR reversing ability in cancer. The resulting contour maps derived by the best 3D-QSAR models provide a good insight into the molecular features relevant to the biological activity in this series of analogs. 3D contour maps as a result of 3D-QSAR were utilized to identify some novel features that can be incorporated into the 1,4-dihydropyridine framework to enhance the activity.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Elsevier
ISSN: 0223-5234
Last Modified: 23 Oct 2022 13:10

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