Marvin Bean Chemsketch Case Study

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4.4.4 Markin Bean ChemSketch® Simulation Studies Marvin Bean ChemSketch® is usually employed to study the pKa of drugs and chemical compounds to determine the ionizable functional group within the compound (Uemera et al., 2009; Manchester et al., 2010). In this study, the Marvin Bean ChemSketch® software was applied for the first time to study the microspecies distribution of TSPP, acetate and citrate at pH range 0-14. As mentioned earlier, the observed optical changes were most likely due to conformational changes in the porphyrin macrocycle which resulted from the protonation and deprotonation processes. The TSPP porphyrin can be easily protonated and deprotonated with the presence of ions when the medium pH was close to its pKa. By studying the microspecies distributions, the role of acetate and citrate ions in the protonation and deprotonation of TSPP and hence its optical change mechanism could be further understood.…show more content…
The microspecies distribution of TSPP (pH 0-14) determined by Marvin Bean ChemSketch® is shown in Figure 4.20. There were two main species present in the solution, namely the non-protonated TSPP (free-base TSPP) with a charge of -4 (Figure 1.2(A); Chapter 1) and the TSPP dication (H2TSPP2-) with an overall 2 charged TSPP (Figure

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