Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations

Insights from ab initio quantum chemical

Insights from ab initio quantum chemical calculations into the preferred tautomeric forms and binding affinities to CDK2 of substituted pyrazolopyridines

✍ José S. Duca; Vincent S. Madison 📂 Article 📅 2005 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 136 KB

## Abstract Ab initio calculations were employed to compute pKa values and tautomer properties of a series of substituted pyrazolopyridines. The results show that the neutral 1H tautomer predominates, but upon protonation this proton migrates to give the preferred charged [2H,7H] tautomer. The basi