Designing of novel bone-inducing molecules by an experimental-computational approach

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In the 2022 academic year, further experiments and calculations were performed.The experiments confirmed that different types of phospholipids led to different mineralization efficiencies (mineralization rates), in addition to differences that could be observed visually (degree of transparency of the aqueous solution) through time.The calculations assumed again that the hydrolysis of a phopholipid molecule was the first step in the mineralization process. The mechanism of hydrolysis agreed with some results published in the literature: a first step consists of the association of one water molecule to the central phosporous atom forming a pentavalent phosphorous, and a second step is the attack of a second water mpolecule to the pentavalent phosphorous, leading to the break of the functional group defining the type of phospholipid (serine or choline) or the glycerol group. Depending on the functional group, it is easier or more difficult to be broken than the glycerol group.However, the activation energies of hydrolysis of different types of phopholipids differed only slightly when single molecules were considered. When two molecules of the same phospholipid are linked to one calcium ion previously to the hydrolyis reaction, then the activation energies of hydrolysis are reduced, and the reduction amount is different depending on the type of phospholipid. These results indicate that the phospholipids combine rapidly with the calcium ions and then hydrolize more easily.