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. 2023 Dec 28;16(1):0. doi: 10.3390/pharmaceutics16010050

Figure 5.

Figure 5

Summary of the GDC-0810 test performed in this study. Crystals of GDC-0810 were obtained in both neutral (A) and ionic (B) forms. Individual simulations were conducted with both crystal forms and each of the original 6 excipients (see Figure 1), as well as one additional excipient, Tween 80 (C), for a total of 14 simulations. In our simulations of Tween 80, we assumed w = x = y = z = 5. (D–F) Heavy atom contact maps for GDC-0810 with SDS. (D) Example structure of GDC-0810, colored by atom type (C–cyan, O–red, N–blue, F–pink, Cl–green, and K–purple). Contact map structures are given for the neutral crystal (E) and ionic crystal (F) of GDC-0810, where red highlights the most contacts with SDS and blue is the least contacts with SDS. (G–J) Frequencies of the number of drug molecules bound to a single excipient molecule during our simulations. Distributions are broken up between surfactant and polymer excipients for the neutral crystal (G,I) and ionic crystal (H,J).