Molecular dynamics simulated validation of anti-cancerous alkaloids as Topo IIβ inhibitors screened by QSAR, pharmacophore and molecular docking approaches

Author:

Singh Swati,Awasthi Manika,Pandey Veda P.,Pandey Brijesh,Dwivedi Upendra N.

Publisher

Springer Science and Business Media LLC

Subject

Organic Chemistry,General Pharmacology, Toxicology and Pharmaceutics

Reference51 articles.

1. Ahirwar S, Shrivastava A, Pathak AK (2014) 2D QSAR study of novel quinoline derivatives as potent antitubercular agents. J Comput Meth Mol Des 4:6–13

2. Asgaonkar KD, Mote GD, Chitre TS (2014) QSAR and Molecular docking studies of oxadiazole-ligated pyrrole derivatives as Enoyl-ACP (CoA) reductase inhibitors. Sci Pharm 82:71–85

3. Auradee P, Pungpo P, Kamsri P, Kasamsri D, Srisupan A, Saparpakorn P, Hannongbua S, Wolschann P, Prueksaaroon S, Pongprom N (2013) Molecular dynamics simulations of azanaphthoquinone annelated pyrrole derivatives as anticancer agent in DNA duplex. Comput Biochem Biophy 4:555–562

4. Austin CA, Sng JH, Patel S, Fisher LM (1993) Novel HeLa Topo II is the II beta isoform: complete coding sequence and homology with other type II topoisomerases. Biochem Biophys Acta 1172:283–291

5. Awasthi M, Singh S, Pandey VP, Dwivedi UN (2015) Molecular docking and 3D-QSAR based virtual screening of flavonoids as potential aromatase inhibitors against estrogen-dependent breast cancer. J Biomol Struct Dyn 33:804–819

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