Amino Acid Derivatives as New Zinc Binding Groups for the Design of Selective Matrix Metalloproteinase Inhibitors

Table 5

Predicted and calculated binding energy (kcal) for all compounds toward MMP-2.

Compound	Δ𝐺 exp	Δ𝐺 calc; (R-model)	Δ𝐺 calc; (S-model)
1a	−4.837	−4.628	−4.484
1b	−4.428	−4.734	−4.619
1c	—^a	—^a	—^a
1d R	−4.319	−4.512
1d S			−4.492
1e R	−4.565	−4.395
1e S			−4.614
1f	−4.333	−4.538	−4.592
1g R	−4.796	−4.583
1g S			−4.739
1h R	−4.497	−4.421
1h S			−4.303
1i R	−4.210	−4.391
1i S			−4.379
1j R	−4.469	—^a	—^a
1j S			−4.511
1k R	−4.469	−4.237
1k S			−4.513
1l R	−4.524	−4.624
1l S			−4.338
25a	−5.655	−5.506	−5.326
25d R	−5.396	−5.349
25d S			−5.279
25e R	−5.069	5.179
25e S			−5.378

aNo suitable docking poses were found.