Table 1.

Theoretical binding free energy values of the peptides under investigations, calculated by MM-GBSA approach (ΔG*, column 3).

Peptide	Sequence	Binding free energy [kcal/mol ± (Std. Err. of Mean)]
		ΔG*	ΔΔG*
Pep2-8	Ac-TVFTSWEEYLDWV-NH 2	−32.8 ± 0.9	0
[T1A]Pep2-8	Ac-AVFTSWEEYLDWV-NH2	−31.6 ± 0.5	+1.2
[V2A]Pep2-8	Ac-TAFTSWEEYLDWV-NH2	−31.7 ± 0.5	+1.1
[F3A]Pep2-8	Ac-TVATSWEEYLDWV-NH2	−25.7 ± 0.4	+7.1
[T4A]Pep2-8	Ac-TVFASWEEYLDWV-NH2	−34.2 ± 0.3	−1.4
[S5A]Pep2-8	Ac-TVFTAWEEYLDWV-NH2	−31.4 ± 0.4	+1.4
[W6A]Pep2-8	Ac-TVFTSAEEYLDWV-NH2	−28.6 ± 0.5	+4.2
[E7A]Pep2-8	Ac-TVFTSWAEYLDWV-NH2	−30.3 ± 0.4	+2.5
[E8A]Pep2-8	Ac-TVFTSWEAYLDWV-NH2	−31.4 ± 0.5	+1.4
[Y9A]Pep2-8	Ac-TVFTSWEEALDWV-NH2	−37.4 ± 0.5	−4.6
[L10A]Pep2-8	Ac-TVFTSWEEYADWV-NH2	−31.6 ± 0.5	+1.2
[D11A]Pep2-8	Ac-TVFTSWEEYLAWV-NH2	−28.9 ± 0.3	+3.9
[W12A]Pep2-8	Ac-TVFTSWEEYLDAV-NH2	−35.5 ± 0.4	−2.7
[V13A]Pep2-8	Ac-TVFTSWEEYLDWA-NH2	−32.5 ± 0.4	−0.3

ΔΔG* values (column 4) represent the difference between the theoretical binding free energy value of Pep2-8 and those calculated for the alanine-mutants. A positive value suggests a lower affinity between the peptide and PCSK9. The N-terminus and C-terminus of the peptides were protected by acetyl and amino groups, respectively.