Advancing Minimal Invasive Dentistry through Computational Insights: Bromelain as a Potential Chemo-Mechanical Caries Removal

Dental caries is a ubiquitous dental condition that requires minimally invasive approaches to treat and maintain the structural functionality of the teeth. Chemo-mechanical caries removal (CMCR), one of the successful approaches in minimally invasive dentistry (MID), involves using chemical agents to dissolve the infected dentin, followed by mechanical excavation. Papain, isolated from raw papaya latex, has found extensive application as a CMCR agent. However, its non-selective action is reported to cause damage to sound collagen. This study aimed to screen the plantderived as potential agents for CMCR. This study assessed the selected plant proteases for specificity, stability, and binding efficiency through a series of computational analyses. Protein-protein docking studies revealed bromelain's superior binding affinity to denatured collagen. This was well illustrated by increased bromelain values and its increased interaction ability. The phylogenetic tree confirmed bromelain to be evolutionarily related to papain and possessed active site residues, which were conserved for proteolytic action. Molecular Dynamics (MD) simulations confirmed the stability of bromelain-collagen complexes, which exhibited lower root mean square deviation (RMSD), higher intra-molecular hydrogen bonds, and a well-folded and compact structure than papain with collagen. The MMPBSA calculations supported the improved bromelain affinity and its increased stability. The overall study suggests that bromelain has the advantage of being an efficient CMCR agent compound that is more selective, stable, and biocompatible in structure and in compliance with the minimally invasive dentistry concepts. Also, bromelain has an anti-inflammatory effect, which makes it possible to consider it a rather all-embracing and comfortable CMCR agent.