Proposed Mechanism of Bacterial Hydroxyapatite Biosynthesis and Comparative Molecular Docking Analysis of Hydroxyapatite and Osteogenic Factors with Alkaline Phosphatase

Abstract

Hydroxyapatite is a biocompatible calcium phosphate mineral with extensive applications in bone tissue engineering and regenerative medicine. This study investigated the probable molecular mechanism of bacterial hydroxyapatite biosynthesis and evaluated the predicted interaction of hydroxyapatite with an osteogenic marker protein using in silico approaches. Molecular docking was performed using Molegro Virtual Docker, and protein–protein interactions were analyzed using the STRING database. Tricalcium phosphate showed favorable interactions with the Bacillus membrane proteins YtaF and alkaline phosphatase (PhoD), with binding energies of −105.096 and −110.086 kcal/mol, respectively. STRING analysis suggested a functional association between YtaF and proteins involved in alkaline phosphatase regulation, supporting a putative biomineralization pathway. Docking analysis of osteogenic compounds revealed that hydroxyapatite exhibited the strongest predicted interaction with alkaline phosphatase (−147.45 kcal/mol), followed by dexamethasone, β-glycerophosphate, and ascorbic acid. These findings provide a hypothetical framework for bacterial hydroxyapatite formation and suggest potential molecular interactions between hydroxyapatite and osteogenic pathways. Experimental validation is required to confirm these predictions.