Computer-Aided Drug Design (CADD): Pinostrobin and Chitosan Combination as an Antimicrobial Agent

Abstract

Antimicrobial resistance causes a decrease in the effectiveness of drugs for infection therapy. CAAD can be a solution to predict solubility through chemical reactivity and interaction visibility type for new antimicrobial agents utilizing computers. The purpose of the research project was to estimate the combination of pinostrobin and chitosan's solubility and antibacterial activity. ChemBio Draw software was used to determine chemical reactivity. The solubility prediction was computed by the AutoDock Tool software. The antimicrobial activity was measured by the MOE software. Pyruvate kinase (PDB ID: 3T07), MRSA PBP2a (PDB ID: 4DKI), UPPS (PDB ID: 4H8E), and DHFR (PDB ID: 2W9S) were chosen as target proteins in the study. Pinostrobin had I, A, χ, δ, and ω values higher than those of chitosan, except ΔE, η, and μ. The interaction visibility type and bond distance between pinostrobin and chitosan, such as two conventional hydrogens (2.16-2.23 Å) and three hydrophobic pi-sigma (3.10-3.91 Å). The free energy binding value of pinostrobin, which interacted with proteins including 3T07, 4DKI, 4H8E, and 2W9S, respectively, was -6.0109, -5.4356, -6.4202, and -6.5748 kcal/mol. Chitosan with the same proteins had -11.4987, -111.1761, -11.1157, and -11.0369 kcal/mol. Pinostrobin is more stable and has lower reactivity than chitosan. The process of pinostrobin and chitosan solubility in each other was significantly impacted by the hydrogen and hydrophobic pi-sigma bonds. The antimicrobial prediction of chitosan was higher than that of pinostrobin against all target proteins. This research was the basis for isolating pinostrobin and developing a drug delivery system combined with chitosan.