On the Interactions of Fused Pyrazole Derivative with Selected Amino Acids: DFT Calculations

Table 1

Interaction energies between compound 7 andalanine (7Ala), lysine (7Lys), glutamic acid (7Glu), and methionine (7Met). Suffixes added to the names of adducts mean that the structure was optimized at functional: B, B-C, B-N, B-αN: B3LYP/6-31G(d,p); B6: B3LYP/6-311+G(d,p); C: CAM-B3LYP/6-31G(d,p); P, P-N, P-αN: PBE0/6-31G(d,p); M: M06L/6-31G(d,p). Cartesian coordinates of all adducts are gathered in the Supplementary Material.

Adduct	Interaction energy (kcal mol^−1)
	B3LYP/6-31G(d,p)	B3LYP/6-311++G(2d,3p)
7AlaB	−9.36	−8.77
7AlaB6	−9.24	−8.67
7AlaC	−9.28	−8.68
7AlaP	−9.33	−8.74
7AlaM	−8.56	−8.07
7AlaB-N	−10.85	−8.73
7LysB	−5.11	−4.73
7LysB6	−14.88	−14.73
7LysC	−15.70	−14.81
7LysP	−15.96	−15.06
7LysM	−15.46	−14.57
7LysP-N	1.05	1.41
7LysP-αN	−8.69	−7.20
7GluB	−15.88	−14.85
7GluB6	−10.90	−9.97
7GluC	−15.53	−14.46
7GluP	−15.88	−14.84
7GluM	−14.30	−13.34
7GluB-αN	−9.70	−7.71
7GluB-C	−9.94	−9.14
7MetB	−13.69	−11.67
7MetB6	−8.63	−8.39
7MetC	−13.19	−11.11
7MetP	−13.19	−11.11
7MetM	−3.08	−2.37
7MetB-αN	−8.42	−7.79