Molecular Docking And ADMET Predictions Of Substituted Cordyheptapeptide Derivatives: Evaluating Antifungal Potential Against The 5U32 Fungal RNA Kinase Complex

Cyclic peptides, particularly cordyheptapeptide and its analogs derived from the Cordyceps fungal genus, have emerged as promising candidates for therapeutic applications due to their diverse biological activities, including antifungal properties. In this study, we conducted molecular docking analyses of substituted derivatives of cordyheptapeptide against the 5U32 fungal RNA kinase complex, a crucial target in fungal infections, using PyRx and Discovery Studio Visualizer. The objective was to assess the binding affinities of these derivatives and compare them with the standard antifungal drug, ketoconazole. All cordyheptapeptide derivatives adhered to Lipinski's rule, suggesting their potential for oral administration. The docking scores of the derivatives ranged from -7.9 to -9.7 kcal/mol, indicating strong binding affinity to the target protein. These results demonstrate the promising antifungal properties of the cordyheptapeptide derivatives, with several compounds exhibiting similar activities to ketoconazole. This study provides valuable insights into the potential of substituted cordyheptapeptide derivatives as novel antifungal agents, contributing to the development of alternative therapeutic strategies against fungal infections. Further research and optimization of these compounds may lead to the discovery of effective treatments for fungal diseases.