In-Silico Identification and Evaluation of Diosgenin as a Promising Phytomedicine Targeting MHC-I for Cancer Therapy

Immunotherapeutic strategies targeting MHC-I have gained significant attention for combating cancer, a leading global health. However, the emergence of therapeutic resistance and the manifestation of adverse concerneffects associated with conventional treatment modalities underscore the imperative for innovative therapeutic strategies. In the current study, we conducted an “ in silico” investigation to identify potential phytomedicines for cancer treatment targeting MHC-I (3AM8). Using AutodockTools software, 408 natural secondary polyphenols were screened against MHC-I, with Diosgenin exhibiting the highest affinity for binding (−8.93 Kcal/mol). Pharmacokinetic profiling of the highest-ranking ligands elucidated their suitability for subsequent development and optimization. Molecular dynamics simulations, conducted using the Desmond software suite, demonstrated pronounced stability of the Diosgenin-MHC-I complex throughout a 100-ns trajectory. Our findings suggest that Diosgenin holds significant promise as a candidate for cancer therapeutics; however, further verifications by use of extensive “ in vitro” and “ in vivo” research is warranted to substantiate its validity and therapeutic potential. This study highlights the potential of Diosgenin in upcoming trial regimens and advances the choices for treating cancer.