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

Abstract

Drug development typically takes several years, but in-silico techniques, computati onal biology and chemical soluti ons can expedite toxicity analysis and other secti ons of the drug development process. Therefore, screening of potenti al drug candidates has become effi cient. These techniques provide results quickly, cost-eff ecti vely, and without harming animals or humans. This research leverages bioinformati cs to analyse the toxicity of chemical compounds in a potenti al wound-healing drug, specifi cally Bilirubin, Pinocembrin, and Resveratrol. Soft ware such as Discovery Studios, Chem3D Pro, OpenBabel, Osiris Explorer, and EpiWeb 4.1 were used for visualizati on, energy minimizati on, SMILES string generati on, and toxicity analysis. A one-way ANOVA test was performed on drug scores obtained from Osiris Explorer using PRISM version 10.2.1. The stati sti cal analysis of these scores facilitated alternati ve hypothesis selecti on of validati ng drug suitability using in-silico toxicity studies. Despite challenges, this research provides valuable insights into performing toxicity analysis on ligands.