Molecular Modeling Analyses for Modified Biopolymers

Abstract

Biopolymer blends and structural modifications with phenol and hydroxymethylcarbonyl (HMC) are studied to show the ability to interact with amino acids as promising to act as HIV protease inhibitors. Chitosan (Cs), cellulose (Cel), starch (Str) and gelatin (Gel) as well as their blends as Cs/Cel; Cs/Str; Cs/Gel with ratios 3:1; 2:2; 1:3 were subjected to molecular modeling. These biopolymers, as well as their blends, are calculated with quantum mechanical calculations at PM6 level of theory. QSAR, surface area, and volume properties of the interaction of phenol and HMC upon Cs/Cel; Cs/Str; Cs/Gel in the different positions of the four units are calculated at the same level of theory. QSAR descriptors for studied polymers show a change in their physical properties as result of blending. Depending on QSAR calculations, the interaction of phenol and HMC with Cs/Cel and Cs/Str blends for ratio 1:3 through the first unit increases the reactivity of these modified structures. The solubility of modified blends is increased by increasing chitosan units in the proposed modified blends. The surface area of modified Cs/Cel ratios increases comparing with modified Cs/Str and Cs/Gel ratios. This recommends the modified blends of Cs/Cel ratio can be used as promising HIV protease inhibitors drugs.