Dorzolamide (DZD) suppresses PKCδ -TIRAP-p38 MAPK signaling axis to dampen the inflammatory response -  Supplementary Data

  

Supplementary Table S1: Primer sequences of GAPDH and cytokines used for Real-time polymerase chain reaction (RT-PCR).

  

Figure S1: Gibbs free energy landscape constructed by projecting the first two principal components from the 500 ns MD trajectory of (A) TIRAP-PKCδ and (B) TIRAP-PKCδ with Dorzolamide.

  

Figure S2: Frequency heatmaps of intermolecular van der Waals contacts calculated between TIRAP and PKCδ throughout 500 ns MD trajectory.

  

Figure S3: Intermolecular hydrogen bond contacts calculated between TIRAP and PKCδ throughout 500 ns MD trajectory for (A) TIRAP-PKCδ and (B) TIRAP-PKCδ with Dorzolamide. Thickness of line shows the occupancy of contact where thicker lines represent higher contact occupancy in 500 ns MD simulation.

  

Figure S4: Intermolecular salt bridges calculated between TIRAP and PKCδ throughout 500 ns MD trajectory for (A) TIRAP-PKCδ and (B) TIRAP-PKCδ with Dorzolamide. Thickness of line shows the occupancy of contact where thicker lines represent higher contact occupancy in 500 ns MD simulation.

  

Figure S5: Intermolecular van der Waals contacts calculated between TIRAP and PKCδ throughout 500 ns MD trajectory for (A) TIRAP-PKCδ and (B) TIRAP-PKCδ with Dorzolamide. Thickness of line shows the occupancy of contact where thicker lines represent higher contact occupancy in 500 ns MD simulation.

  

Figure S6: (A) A close-up view of interacting residues at TIRAP-PKCδ predicted binding interface. (B) Distance between interacting residues calculated throughout the 500 ns MD trajectory. TIRAP is shown in cyan color while the PKCδ is shown in green.