Table 1 Molecular docking data and affinity values (binding free energies)

From: Inhibition of SIRT1 deacetylase and p53 activation uncouples the anti-inflammatory and chemopreventive actions of NSAIDs

  Apo 4I5I Holo 4I5I  
Molecules Docking score [kcal/mol] Docking score [kcal/mol] MM-GBSA [kcal/mol]
sulindac sulfide −6.8 −30.3
NS-398 −5.7 −6.5 −43.8
nimesulide −6.4 −6.0 −46.0
ketoprofena −5.2 −3.3 −24.7
EX527 −9.2 −67.5
ibuprofen −6.5 −7.2 −42.1
ketorolac −7.2 −7.6 −36.2
sulindac −6.5 −30.3
exisulind −7.0 −29.7
diclofenac −6.9 −7.4 −31.1
nicotinamidea −5.8 −33.7
NAD −16.5 −79.5
  1. aPoses generated by Schrödinger Glide XP