Evaluation of Theoretical Models and Basis Sets of Cisplatin-Amino Acid Analogues by IRMPD Action Spectroscopy
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![Structural Determination and Evaluation of Theoretical Models and Basis Sets of Cisplatin-Amino Acid Analogues by IRMPD Action Spectroscopy Relative In ntensity [Pt(Gly-H)Cl 2 ] - IRMPD Frequency (cm](/docs-images/87/95736191/images/1-0.jpg "-1 ) C.C. He, 1 X. Bao, 1 L. Hamlow, 1 Y. Zhu, 1 S. Strobehn, 1 B. Kimutai, 1 Y.-w. Nei, 1 G. Berden, 2 J. Gao, 2 J. Oomens, 2 C.S. Chow, 1 and M.T.")
1 Structural Determination and Evaluation of Theoretical Models and Basis Sets of Cisplatin-Amino Acid Analogues by IRMPD Action Spectroscopy Relative In ntensity [Pt(Gly-H)Cl 2 ] - IRMPD Frequency (cm -1 ) C.C. He, 1 X. Bao, 1 L. Hamlow, 1 Y. Zhu, 1 S. Strobehn, 1 B. Kimutai, 1 Y.-w. Nei, 1 G. Berden, 2 J. Gao, 2 J. Oomens, 2 C.S. Chow, 1 and M.T. Rodgers 1 * 1 Department of Chemistry, Wayne State University, Detroit, MI FELIX facility, Radboud University, 6525 ED Nijmegen, The Netherlands
2 Cisplatin carrier ligands leaving groups Anti-cancer drug Chemical probe for structural RNA Resistance, neurotoxicity Cisplatin [cis-diamminedichloroplatinum(ii)] Carrier ligands determine the adduct profile Purine N7 position; G > A Amino acids are great ligands Lippert, B. Cisplatin : Chemistry and Biochemistry of a Leading Anticancer Drug; Verlag Helvetica Chimica Acta ;Wiley-VCH:Zürich Baik, M. H.; Friesner, R. A.; Lippard, S. J. J Am Chem Soc 2002, 124, 4495.
3 Cisplatin Amino-acid Derivatives Oplatin (neutral) (ornithine-linked cisplatin) Shows preference to A over G Proven at the nucleoside and structural RNA level When binding to adenosine, two different isomers have been observed Glyplatin (deprotonated) (glycine-linked cisplatin) Simplicity and less flexibility Low computational cost Chow Group and Rodgers Group, unpublished data Dalla Via, L.; Gia, O.; Magno, S. M.; Dolmella, A.; Marton, D.; Di Noto, V. Inorg Chim Acta 2006, 359, 4197.
4 Instrumentation (Infrared Multiple Photon Dissociation) IRMPD Action Spectroscopy Sample: ~1-7 mm Glyplatin dissolved in MeOH:H 2 O (50:50) no acid or OPO/OPA laser IRMPD yield = ( I f )/(I p + I f ) Polfer, N. C.; Oomens J., Phys. Chem. Phys. 2007, 9, 3804.
5 IRMPD Mechanism Polfer, N. C.; Oomens J., Mass Spectrometry Reviews, 2009, 28, Rapid intramolecular vibrational relaxation. Initially absorbed photon energy is distributed through the ion and is ready for the next photon absorption. The ion continues to absorb photons and redistribute that energy until the dissociation threshold is reached. IRMPD requires the absorption of tens to hundreds of photons
6 Hybrid Basis Sets Density Functional Theory Methods B3LYP, CAM-B3LYP, LC-ωPBE, PBE0, B3PW91, mpw1pw91,m06 Treatment of Platinum (Pt) Effective Core Potential All-Electron Basis Sets Basis Sets for non-metal Atoms Pople, def2, Dunning Gaussian 09, Revision D.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian, Inc., Wallingford CT, Paschoal, D.; Marcial, B. L.; Lopes, J. F.; De Almeida, W. B.; Dos Santos, H. F. J Comput Chem 2012, 33, de Berredo, R. C.; Jorge, F. E. J Mol Struc-Theochem 2010, 961, 107. de Berredo, R. C.; Jorge, F. E.; Jorge, S. S.; Centoducatte, R. Comput Theor Chem 2011, 965, 236. Malik, M.; Michalska, D. Spectrochim Acta A 2014, 125, 431. EMSL Basis Set Exchange
7 Basis Set for non-metal Atoms Pople def2 (Ahlrichs) h Dunning Double Zeta 6-31G def2-svp cc-pvdz 6-31G(d) aug-cc-pvdz Triple Zeta 6-31+G(d) 6-31+G(d,p) G(d,p) def2-tzvp cc-pvtz G(d,p) def2-tzvppd aug-cc-pvtz (2d,2p) (3df,3dp) Quadruple Zeta def2-qzvp def2-qzvppd cc-pvqz aug-cc-pvqz EMSL Basis Set Exchange Gaussian 09
![0 900 [Pt(Gly-H)Cl 2 ] - NO binding 0.](/docs-images/87/95736191/images/8-2.jpg "0 60 600 40 300 20 Relative Intensity 0 0 900")
![[Pt(Gly-H)Cl 1000 2 ] - OO 1500 binding 3000 3500 20](/docs-images/87/95736191/images/8-3.jpg "600 Frequency (cm -1 ) 300 10 0 0 900 600")
8 IRMPD Experiment for Glyplatin [Pt(Gly-H)Cl 2] - IRMPD x B3LYP/def2-TZVPPD Pt: def2 ECP(Effective Core Potential) Scaling Factor: 0.98/ [Pt(Gly-H)Cl 2 ] - NO binding Relative Intensity [Pt(Gly-H)Cl ] - OO 1500 binding Frequency (cm -1 ) [Pt(Gly-H)Cl - 2 ] O binding Frequency (cm -1 )
9 Basis Sets Evaluation for Glyplatin B3LYP/LANL2DZ/varying Pt:LANL2DZ ECP 1600 [Pt(Gly-H)Cl 2 ] - Relat tive Inte ensity x Frequency(cm -1 ) 6-31G 6-31G(d) 6-31+G(d) 6-31+G(d 631 G(d,p) G(d,p) G(d,p) G(2d,2p) G(3df,3pd) Experimental
10 Conclusions Best result with the lowest cost: B3LYP/mDZP/def2-TZVP Selected based on structural information, not necessarily good for energetic description tive Inte ensity Rela [Pt(Gly-H)Cl 2 ] - IRMPD x Frequency (cm -1 )
11 Sidechain Effects 1.2 [Pt(Gly-H)Cl 2 ] sity Relat tive Inten [Pt(Orn)Cl] [Pt(Lys)Cl] Frequency(cm -1 ) Frequency(cm -1 )
12 Acknowledgements Professor M. T. Rodgers Professor Christine Chow Rodgers group members Xun Bao and Bett Kimutai i (Chow group) Dr. Cliff Frieler Dr. Jos Oomens, Dr. Giel Berden and Juehan Gao FELIX supporting staff CLIO User Facility staff WSU C&IT CLIO User Facility Department of Chemistry National Science Foundation FELIX Facility
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