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Supplementary Data-TIRAP&PKCd with DZD.docx (380.46 kB)

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

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posted on 2023-04-27, 12:32 authored by Sajjan Rajpoot, Ashutosh Kumar, Vadim Gaponenko, Teresa LM Thurston, Dolly Mehta, Syed M Faisal, Kam YJ Zhang, HemC Jha, Gajanan N Darwhekar, Mirza S Baig

  

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.

Funding

Indian Institute of Technology Indore , (Grant / Award Number)

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