Synthesis of Al(III), Bi(III), Sb(III), Sn(II) and Pb(II) Complexes Based on a Plant Auxin Hormone: Characterization; DFT, Pharmacokinetics and MOE‐Docking with Plant‐Cell Proteins

Abstract Series of complexes was prepared from some p‐block elements and indole‐3‐acetic acid (HIAA) as a plant hormone categorized from auxin class. Trivalent [Al(III), Bi(III)& Sb(III)] and divalent [Sn(II) & Pb(II)] ions, were used for complexation with indole‐3‐acetic acid. These complexes were analytically (elemental & EDX), spectrally (IR, Raman, UV‐Vis, SEM & XRD) and theoretically characterized. All complexes proposed having 1 : 2 molar ratio (M : L) through mono‐negative bi‐dentate binding mode. A tetrahedral geometry was proposed for Al(III) complex. While, the other complexes were suggested to be in distorted octahedral geometry due to presence of five bonds only and the sixth site inhabits by lone pair of electrons. Hirshfeld surface properties were obtained through Crystal explorer 3.1 software over structures oriented by VESTA package. The 3D‐crystals of Bi(III) and Sb(III) complexes displayed a noticeable red spots which point to the best contact site on their surfaces. Also, the conformational study reveals many physical characteristics that suggest the superiority of some complexes than the original ligand. Also, drug‐likeness outcomes clarify the lipophilic feature of Sn(II) and Pb(II) complexes. This feature may play a well bioactive behavior within living cells. Furthermore, pharmacokinetics as well as MOE‐docking simulation, were carried out versus 1lr5 & 3c6p proteins. Such proteins, were the co‐crystal forms of auxin‐class that act as hormone receiver inside plant cells. This study proposed the priority of Al(III), Sn(II) and Pb(II) complexes than the free hormone itself in the interaction with selected auxin proteins. We recommend these complexes for practical application in the field from specialist, they will improve the vital process within plant cells based on in‐silico results in this research.