In Silico Biocompatibility Assessment: Molecular Docking of TEGDMA- and AUDO-based Materials as Components of Dental Implant Cement

Abstract

Background and Aim:

Dentotemp is a commonly used temporary implant cement in restorative dentistry. There is little molecular-level information available regarding the biocompatibility of its components, despite its clinical success. By using molecular docking and physicochemical profiling to assess the in silico biocompatibility of TEGDMA and AUDO components, we can clarify how they might interact with important protein targets related to extracellular matrix remodelling, bone metabolism and peri-implant tissue response.

Materials and Methods:

To evaluate the binding interactions between the monomers and five physiologically significant proteins—BMP2, fibronectin, TGF-β1, RANKL and alkaline phosphatase—we performed molecular docking simulations using GOLD software. Toxicological, pharmacokinetic and physicochemical properties were predicted using SwissADME and Molsoft.

Result:

AUDO outperformed TEGDMA in docking scores for the majority of targets, with a strong affinity for BMP2 (60.27) and fibronectin (54.64). Stable orientation was indicated by TEGDMA’s tighter binding clusters (lower RMSD values). According to SwissADME analysis, both monomers exhibit moderate bioavailability, no blood–brain barrier penetration and high gastrointestinal absorption. AUDO demonstrated possible CYP2C19 and CYP2C9 inhibition but no significant structural toxicity risks, whereas TEGDMA elicited fewer toxicological alerts despite a reactive Michael acceptor motif.

Conclusion:

TEGDMA and AUDO both showed good in silico profiles, indicating molecularly acceptable biological compatibility. However, cautious clinical use and additional in vitro validation are required due to reactive groups and variable binding modes. These results offer a molecular foundation for comprehending the behaviour and safety of temporary implant cements in oral settings.