<![CDATA[This study investigates the interactions between potential bioactive compounds in oil palm empty fruit bunches (OPEFB) and Pb²⁺ ions using computational methods. The identification of functional compounds was performed using Fourier Transform Infrared spectroscopy, which confirmed the presence of lignocellulosic components, predominantly lignin and cellulose, as the major constituents of OPEFB biomass. Molecular modeling was then performed using the semi-empirical PM3 method to obtain optimized structural parameters, including bond lengths and bond angles, both before and after interaction with Pb²⁺ ions. The calculated interaction energies for lignocellulose, cellulose monomer, and cellulose dimer complexes with Pb²⁺ were –56.22, –69.90, and –52.09 kcal/mol, respectively. The negative interaction energy values indicate spontaneous complex formation and thermodynamic stability. These results demonstrate that the chemical constituents of OPEFB exhibit strong potential as effective biosorbents for Pb²⁺ ions through molecular-level interactions.]]>
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