Centre for High Performance Computing 2021 National Conference

Rational design of Sn(IV) porphyrins for photodynamic therapy: further progress and future perspectives

2 Dec 2021, 14:30

30m

Talk Computational Chemistry HPC Applications

Speaker

Prof. John Mack (Rhodes University)

Description

Over the last year, considerable further progress has been made in using a rational design approach [1] guided by calculations with the Gaussian 09 software package on the Lengau cluster and an application of Michl’s perimeter model [1,2] to prepare novel Sn(IV) complexes of porphyrin dyes and porphyrin analogues that are suitable for use as photosensitizer dyes in photodynamic therapy [3-8]. Axial ligation results in low levels of aggregation, while the Sn(IV) ion promotes intersystem crossing resulting in relatively high singlet oxygen quantum yields through a heavy atom effect. Relatively low IC50 values have been obtained during in vitro studies against MCF-7 breast cancer cells [3-9]. Future directions on the use of the Gaussian 09 software package in the context of this research will be described.
References
[1] J. Mack, Chem. Rev. 2017, 117, 3444-3478.
[2] J. Michl, Tetrahedron 1984, 40, 3845-3934.
[3] B. Babu, J. Mack, T. Nyokong, Dalton Trans. 2020, 49, 9568-9573.
[4] B. Babu, E. Prinsloo, J. Mack, T. Nyokong, New J. Chem., 2020, 44, 11006-11012.
[5] B. Babu, J. Mack, T. Nyokong, Dalton Trans. 2020, 49, 15180-15183.
[6] B. Babu, J. Mack, T. Nyokong, Dalton Trans. 2021, 50, 2177-2182.
[7] B. Babu, J. Mack, T. Nyokong, New J. Chem., 2021, 45, 5654-5658.
[8] R.C. Soy, B. Babu, J. Mack, T. Nyokong, Dyes Pigments, 2021, 194, 109631.
[9] B. Babu, A. Sindelo, J. Mack, T. Nyokong, Dyes Pigments, 2021, 185A, 108886.