Aluminum (III) interactions with sulfur-containing amino acid chains

In this paper, we have extended our studies concerning aluminum (III) and a mino acid chain interactions. We focus on the sulfur containing an-Lino aci d chains of cysteine (Cys) and methionine (Met) and analyze the interaction s with the toxic aluminum (III) and the nontoxic magnesium (II) cations. We start with the simplest model representing the amino acid and complete it adding methyl groups to model more accurately the amino acid chain. We comp are the results obtained for both cation complexes. Mg(II) was found to bin d to all of the neutral ligands in this study with binding energies of 79, 97, 109, and 120 kcal/mol for SH2, HSCH3, CH3SCH3, and CH3SCH2CH3, respecti vely, while AI(NI) bound only to the largest of these ligands (binding ener gy: 383 kcal/mol) and then in a bidentate form with a bond to both S and th e terminal C. The binding to the anionic ligands was much stronger; binding energies of 351 and 360 kcal/mol are predicted for Mg(II) binding to SH- a nd SCH3-, respectively; for Al(III) those values are 702 and 741 kcal/mol. We also study the differences between these complexes and the complexes for med between these metal cations and the acid and acid derivative amino acid chains studied in earlier works.