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

Shivali Jasrotia,

Awadhesh Kumar Verma, Tanya Singh

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 26, 2025

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

Language: Английский

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

Shivali Jasrotia,

Awadhesh Kumar Verma, Tanya Singh

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 26, 2025

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

Language: Английский

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