DFT/B3LYP calculations, in vitro cytotoxicity and antioxidant activities of steroidal pyrimidines and their interaction with HSA using molecular docking and multispectroscopic techniques

Ali, A. and Asif, M. and Alam, P. and Jane Alam, M. and Asif Sherwani, M. and Hasan Khan, R. and Ahmad, S. and Shamsuzzaman, . (2017) DFT/B3LYP calculations, in vitro cytotoxicity and antioxidant activities of steroidal pyrimidines and their interaction with HSA using molecular docking and multispectroscopic techniques. Bioorganic Chemistry, 73. pp. 83-99. ISSN 452068

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Abstract

As a part of our continuing program on the synthesis of steroidal heterocycles, it has been prepared a series of novel steroidal pyrimidine derivatives 4–6 via TMSCl, steroidal ketones (1c–3c), urea and benzaldehyde. The systems presented here, are novel scaffolds and have not been described before at 6th position of steroidal-6-one (1c–3c). Structural assignment of newly synthesized compounds was performed by DFT/B3LYP calculations as well as spectral and analytical data. The interactions of compounds (4–6) with HSA were studied by fluorescence spectroscopy, DLS, CD and molecular docking, under imitated physiological conditions. The antitumor activity has been tested in vitro against three cancer cell lines MDA-MB231 (breast carcinoma), HeLa (human cervical carcinoma), HepG2 (hepatic carcinoma) and one non-cancer normal cell lines, PBMCs (peripheral blood mononuclear cell) by MTT assay. In addition, in vitro antioxidant activity and apoptosis assay of the synthesized compounds (4–6) have also been investigated. © 2017 Elsevier Inc.

Item Type: Article
Uncontrolled Keywords: Antioxidant; Cytotoxicity; DFT; HSA; Pyrimidine
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Faculty of Science > Department of Chemistry
Depositing User: AMU Library
Date Deposited: 07 Feb 2018 05:48
Last Modified: 07 Feb 2018 06:04
URI: http://ir.amu.ac.in/id/eprint/11172

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