Computational biology and chemistry · 2026
Network pharmacology and bioinformatics reveal multi-target neuroprotective mechanisms of Radix Bupleuri in multiple sclerosis via CASP8, HSP90AA1, CDK4, and MDM2.
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Rana Md Jahed, Akand Najwa, Mamun Md Al, Paul Sajib, Sharma Pranab Dev, Noman Abdullah Al, Sharma Himanshu, Narayanan Kumaran, Chitra, Rajendiran Magendran, Singh Thakur Gurjeet, Subramaniyan Vetriselvan
Аннотация
BACKGROUND: Multiple sclerosis (MS) is a chronic, autoimmune, central nervous system disorder associated with demyelination and neuroinflammation. Current treatments decrease the risk of relapse, but are not always effective in preventing disease progression. Traditional Chinese medicine (TCM) has been known for multi-target activities, and Radix Bupleuri (RB) could be used in immune and inflammation system.
METHODS: A systems pharmacology approach was employed to screen the bioactive components of Radix Bupleuri based on pharmacokinetic parameters. Multiple sclerosis-related gene sets were obtained from transcriptomic studies and disease databases. Shared targets between Radix Bupleuri and multiple sclerosis were identified and analyzed through functional enrichment and network pharmacology. Expression profiling of the key targets was conducted using GEO datasets, and molecular docking was performed to evaluate atomic interactions between Radix Bupleuri compounds and core MS-related proteins.
RESULTS: A total of 12 RB compounds were revealed to be bioactive. We identified 112 common targets in RB and MS. GO analyses identified enrichment in phosphorylation, kinase activity, apoptosis regulation, and immune signaling. In network analysis, seven key genes were identified, which are CASP8, HSP90AA1, CDK4, CASP3, STAT3, AKT1, and MDM2. Docking study revealed most favorable binding of cubebin, quercetin, kaempferol, Stigmasterol, and isorhamnetin particularly with STAT3, AKT1, CASP3, CDK4 and HSP90AA1.
CONCLUSION: CASP8, HSP90AA1, CDK4, CASP3, AKT1, STAT3, and MDM2 were core targets of RB in MS, and these proteins interacted with multiple compounds of RB, indicating potential mechanism and therapeutic effect. The results of the study supported, at molecular level, the ethnopharmacological use of RB in the treatment of MS and suggested potential pathways to be explored in experimental studies.
METHODS: A systems pharmacology approach was employed to screen the bioactive components of Radix Bupleuri based on pharmacokinetic parameters. Multiple sclerosis-related gene sets were obtained from transcriptomic studies and disease databases. Shared targets between Radix Bupleuri and multiple sclerosis were identified and analyzed through functional enrichment and network pharmacology. Expression profiling of the key targets was conducted using GEO datasets, and molecular docking was performed to evaluate atomic interactions between Radix Bupleuri compounds and core MS-related proteins.
RESULTS: A total of 12 RB compounds were revealed to be bioactive. We identified 112 common targets in RB and MS. GO analyses identified enrichment in phosphorylation, kinase activity, apoptosis regulation, and immune signaling. In network analysis, seven key genes were identified, which are CASP8, HSP90AA1, CDK4, CASP3, STAT3, AKT1, and MDM2. Docking study revealed most favorable binding of cubebin, quercetin, kaempferol, Stigmasterol, and isorhamnetin particularly with STAT3, AKT1, CASP3, CDK4 and HSP90AA1.
CONCLUSION: CASP8, HSP90AA1, CDK4, CASP3, AKT1, STAT3, and MDM2 were core targets of RB in MS, and these proteins interacted with multiple compounds of RB, indicating potential mechanism and therapeutic effect. The results of the study supported, at molecular level, the ethnopharmacological use of RB in the treatment of MS and suggested potential pathways to be explored in experimental studies.