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

• Main Authors: Abbas Khan (Author), Yasir Waheed (Author), Shilpa Kuttikrishnan (Author), Kirti S. Prabhu (Author), Tamam El-Elimat (Author), Shahab Uddin (Author), Feras Q. Alali (Author), Abdelali Agouni (Author)
• Format: Book
• Published: Frontiers Media S.A., 2024-02-01T00:00:00Z.
• Subjects: article
• Online Access: 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...