Table 3.

Docking results of β-CA1 with newly phenolic designed derivatives gives binding energy and Ro5

The selected compounds for the MD simulation are D25- and D50-binding energy − 10.8 and − 12.1 from Table 3, and compounds 6A, 6B, 12, 15, and INH along the binding energy − 7.59, − 7.55, − 5.7, 7.5, and − 6.94 from table S3 (ΔG in kcal/mol), respectively