Network pharmacology, molecular simulation, and binding free energy calculation-based investigation of Neosetophomone B revealed key targets for the treatment of cancer

• المؤلفون الرئيسيون: Abbas Khan (مؤلف), Yasir Waheed (مؤلف), Shilpa Kuttikrishnan (مؤلف), Kirti S. Prabhu (مؤلف), Tamam El-Elimat (مؤلف), Shahab Uddin (مؤلف), Feras Q. Alali (مؤلف), Abdelali Agouni (مؤلف)
• التنسيق: كتاب
• منشور في: Frontiers Media S.A., 2024-02-01T00:00:00Z.
• الموضوعات: article
• الوصول للمادة أونلاين: Connect to this object online.

In the current study, Neosetophomone B (NSP-B) was investigated for its anti-cancerous potential using network pharmacology, quantum polarized ligand docking, molecular simulation, and binding free energy calculation. Using SwissTarget prediction, and Superpred, the molecular targets for NSP-B were...