Structure-guided identification of histone deacetylase 11 inhibitors for targeted chemotherapy through long-timescale molecular dynamics simulation. (PubMed, J Mol Model) - Sep 17, 2026 - "Mocetinostat exhibited the highest binding affinity toward HDAC11 (-8.70 kcal/mol) with acceptable pharmacokinetic properties (LogP: 2.25; TPSA: 99.11 Å2), while Belinostat showed the safest toxicity profile (LD50: 6000 mg/kg; Class 6)...Comparative MD analyses over 500 ns revealed high structural stability for the Nanatinostat-HDAC11 and Resminostat-HDAC11 complexes by lower RMSD, reduced residue fluctuations, and more stable hydrogen bond interactions...A total of 3.5 µs of molecular dynamics simulations were performed, including a 500 ns production run and triplicate 100 ns validation runs for each complex. MD trajectory analyses, including RMSD, RMSF, radius of gyration, solvent-accessible surface area, hydrogen bond analysis, and kernel density estimation, were used to evaluate structural stability and interaction dynamics."
Journal • Oncology • HDAC1 • HDAC11
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Bhavani Sridharan; Chandra Sekar Ponnusamy; Deotima Chakraborty; Heshine Gnanasekar; Koustav Maiti; Mahesh Velusamy; Nevedha Ravindran
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