In silico Toxicity Analysis of Potential Wound Healing Drug Candidates to Assess Drug Suitability

Drug development typically takes several years, but in-silico techniques, computational biology and chemical solutions can expedite toxicity analysis and other sections of the drug development process. Therefore, screening of potential drug candidates has become efficient. These techniques provide results quickly, cost-effectively, and without harming animals or humans. This research leverages bioinformatics to analyse the toxicity of chemical compounds in a potential wound-healing drug, specifically Bilirubin, Pinocembrin, and Resveratrol. Software such as Discovery Studios, Chem3D Pro, OpenBabel, Osiris Explorer, and EpiWeb 4.1 were used for visualization, energy minimization, SMILES string generation, and toxicity analysis. A one-way ANOVA test was performed on drug scores obtained from Osiris Explorer using PRISM version 10.2.1. The statistical analysis of these scores facilitated alternative hypothesis selection of validating drug suitability using in-silico toxicity studies. Despite challenges, this research provides valuable insights into performing toxicity analysis on ligands. Keywords: bioinformatics; drug development; toxicity; computational biology; statistics