In silico Toxicity Prediction on Novel Antiobesity Drug Using Cheminformatics Approaches

Background: Obesity is a major problem that many individuals suffer presently. Using in silico Tools and Servers, we propose to build a novel chemical drug and validate its oral toxicity effect. Our strategy entails first picking an existing anti-obesity drug 2-methyl-1-phenylpropan-2- amine as well as an agent which is then coupled with the existing drug lithium; bis(trimethylsilyl) utilizing cheminformatics software and tools. Materials and Methods: Pharmacokinetic studies of the compounds were analyzed to show Lipinski’s rules via in silico methods of Molinspiration. The drug likeness calculations were also carried out in Molinspiration analyses. Some toxicity risk parameters were quantified using ProTox II. The results will be thoroughly examined, including calculations of the intended compound’s molecular characteristics and bioactivity. Results: The calculations obtained through Molinspiration show that it has a good drug likeness score with the LogP value of 2.34 and TPSA valued at 26.02. The toxicity prediction was done with the help of the website ProTox II, the website was used to examine toxicology in organisms, organs, cells, and genes, as well as molecular mechanisms of toxicity. The drug compound according to the projected LD50 values, it is non-toxic and safe for various organs and pathways. The mechanism of toxicity of the compound was obtained as class III. The drug has good Lipophilicity and acceptable ADMET properties; The projected developed drug compound demonstrates that the intended molecule has no hazardous effect. Advanced molecular imaging technologies will be used to visualise the structures in 3D. Conclusion: In silico study indicates that the proposed chemical compounds had no negative effects and has the potential to be used as an obesity therapy agent. This medicine can also be utilised to conduct more docking research on human protein targets associated with obesity.