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Wits Advanced Drug Delivery Platform Research Unit, Department of Pharmacy and Pharmacology, School of Therapeutic Sciences, Faculty of Health Sciences, University of Witwatersrand, Johannesburg, South Africa.

Some of the most crucial turning points in the treatment strategies for some major infectious diseases including AIDS, malaria, and TB, have been reached with the introduction of antimicrobials and vaccines. Drug resistance and poor effectiveness are key limitations that need to be overcome. Conventional liposomes have been explored as a delivery system for infectious diseases bioactives to treat infectious diseases to provide an efficient approach to maximize the therapeutic outcomes, drug stability, targetability, to reduce the side-effects of antimicrobials, and enhance vaccine performance where necessary.

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Presented herein is a DFT/TDDFT study of -tetrakis(4-hydroxyphenyl)porphyrin (H[THPP]) and its -deprotonated tetraanionic form; the latter was modeled as both a free tetraanion and with various counterions. Based on our calculations, the experimentally observed hyperporphyrin spectra are attributed to an admixture of phenol/phenoxide character into the a-type HOMO of tetraphenylporphyrin. The admixture results in an elevation of the orbital energy of the HOMO in relation to other frontier orbitals, which accounts for the observed spectral redshifts.

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