02338nas a2200265 4500008004100000024000700041245011200048210006900160260001600229300001200245490000700257520155500264653002101819653000901840653000801849653000901857653002201866653002401888100001901912700003101931700001801962700003101980700002102011856004002032 2024 eng d a0300aComparative Analysis Molecular Simulation IL6R Alpha with TCZ and HIL6: Mechanism in Inflammatory Responses0 aComparative Analysis Molecular Simulation IL6R Alpha with TCZ an cAugust 2024 a738-7430 v163 a

Introduction: In cases of inflammation, there is typically a connection between IL6R and HIL6. If there is an excessive level of activity in this connection, it can lead to a cytokine storm. Tocilizumab (TCZ), also known as AntiIL-6R, is a biologic drug that is a recombinant humanized monoclonal antibody. It is specifically used to treat inflammatory and autoimmune diseases that are associated with cytokine storms. Method: This study utilizes in silico analysis to assess the ability of TCZ, a biosimilar, to block IL6R and compares it to the blocking effect of HIL6. Validation of the 3D structure of the IL6R was performed using a Ramachandran plot. Results: The IL6R alpha subunit had a validation score of 97.86%, while the IL6R beta subunit had a validation value of 95.54%. The molecular docking analysis reveals that the TCZ light chain forms a complex with IL6R, yielding a docking score of -16.4 kcal mol-1. Similarly, the TCZ heavy chain also interacts with IL6R, resulting in a docking value of -15.5 kcal mol-1. Notably, both scores are higher than the docking score of the control, which involves IL6R with HIL6, measuring -12.5 kcal mol- 1. The root mean square fluctuation (RMSF) value of the IL6R protein in the presence of TCZ (Tocilizumab) is consistently below 2, with an average range of 0.04-0.09. Conclusion: The affinity between IL6R and TCZ is greater than the affinity between IL6R and HIL6.

10aBinding affinity10aHIL610aIL610aIL6R10aMolecular docking10aMolecular dynamics.1 aMerizka, Engla1 aWanandi, Septelia, Inawati1 aBela, Budiman1 aWidyaningtyas, Silvia, Tri1 aFadilah, Fadilah uhttps://www.phcogj.com/article/2333