PhD Mid-term Seminar Series: DFT and semi-empirical methods to study duplex- and G-quadruplex-DNA interacting Mo-based drug

CIC nanoGUNE Seminars

Speaker
Iker Ortiz, Theory Group
When
2019/12/02
12:00
Place
nanoGUNE seminar room, Tolosa Hiribidea 76, Donostia - San Sebastian
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PhD Mid-term Seminar Series: DFT and semi-empirical methods to study duplex- and G-quadruplex-DNA interacting Mo-based drug **** **DFT and semi-empirical methods to study duplex- and G-quadruplex-DNA interacting Mo-based drug** It has been shown that G- quadruplex structures has a key role in the transcription precess regulation [1] and the interaction between G-quadruplex and planar ligands in metallic complexes have proven to have good anti-tumoral activity, which can be used in chemotherapy [2]. Different studies have shown that phen and derivatives interact directly with G-quadruplex guanine bases and stabilize the structure [3,4]. Stabilization of the G-quadruplex structures inhibits telomerase activity [5], which is involved in most of cancer cell lines and stops the cancer cell growth. [Mo(μ-C3H5)Br(CO)2(phen)] was observed to be cytotoxic to several cancer cell lines in previous experimental studies [6], we studied its interaction with duplex-DNA and G-quadruplexes DNA by means of computational techniques. [1] E. Y. Lam, D. Beraldi, D. Tannahill, S. Balasubramanian, Nat. Commun. 2013, 4, 1796. [2] L. B. Hendry, V. B. Mahesh, E. D. Bransome, Jr., D. E. Ewing, Mutat. Res. Fund. Mol. Mech. Mut. 2007, 623, 5371. [3] G. Biffi, D. Tannahill, J. McCarrerty, S. Balasubramanian, Nat. Chem. 2013, 5, 182. [4] E. Y. Lam, D. Beraldi, D. Tannahill, S. Balasubramanian, Nat. Commun. 2013, 4, 1796. [5] M. C. Nielsen, J. Borch, T. Ulven, Bioorg. Med. Chem. 2009, 17, 8241. [6] Bandarra, D., Lopes, M., Lopes, T., Almeida, J., Saraiva, M. S., Vasconcellos-Dias, M., ... & Meireles, M. (2010). Mo (II) complexes: A new family of cytotoxic agents?. Journal of inorganic biochemistry, 104(11), 1171-1177.