Abstract
Analysis of the binding interactions of ibuprofen and silicified-microcrystalline cellulose (SMCC) has been undertaken. Co-processing of ibuprofen with SMCC was carried out by solid state ball milling, and aqueous state equilibration followed by freeze drying to investigate the effect of silicified-microcrystalline cellulose on ligand. Molecular docking study revealed that ibuprofen formed complex through hydrogen bond with microcrystalline cellulose (MCC) and silicon dioxide (SiO2); the binding energy between MCC and SiO2, and ibuprofen and SMCC were found as -1.11 and -1.73 kcal/mol respectively. The hydrogen bond lengths were varying from 2.028 to 2.056 Å. Interaction of Si atom of SMCC molecule with Pi-Orbital of ibuprofen has shown the bond length of 4.263 Å. Significant improvement in dissolution of ibuprofen has been observed as a result of interaction. Binary and ternary interactions revealed more stabilizing interactions with ibuprofen and SMCC compared to SMCC formation.
Highlights
Molecular docking experiment was used to predict the binding mode interactions between the molecules.[1]
The physical mixture of ibuprofen and silicified microcrystalline cellulose in the solid state was placed into the cylindrical vessel of ball mill (Swastik Electro and Scientific Work, India) and 1 h period of constant milling was done at lab ambient condition at 100 rpm (Figure 2)
The drystate and aqueous state co-processing of ibuprofen was performed by co-milling and co-freeze-drying after aqueous state kneading and equilibration with silicified microcrystalline cellulose in at laboratory scale to investigate the effect of silicified-microcrystalline cellulose on ligand
Summary
Molecular docking experiment was used to predict the binding mode interactions between the molecules.[1]. Aqueous state equilibration and freeze drying were the co-processing techniques applied to investigate the effect of silicified-microcrystalline cellulose on ligand. AutoDock 4 programme was used to predict the binding mode interactions between ibuprofen as a ligand against MCC and silicon dioxide complex (SMCC). The physical mixture of ibuprofen and silicified microcrystalline cellulose in the solid state was placed into the cylindrical vessel of ball mill (Swastik Electro and Scientific Work, India) and 1 h period of constant milling was done at lab ambient condition at 100 rpm (Figure 2). The milling experiments with constant set-up of ball-to-physical mixture mass ratio of 25:1 was used.[20]
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