Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Honarparvar, Bahareh; Pawar, Sachin A; Alves, Cláudio Nahum; Lameira, Jerônimo; Maguire, Glenn EM; Silva, José Rogério A; Govender, Thavendran; Kruger, Hendrik G

doi:10.1186/s12929-015-0115-5

Journal of Biomedical Science

Table 5 Asymmetry parameter (η) and the quadrupole coupling constant (χ) (MHz) of the ¹⁴ N and ¹⁷ O atoms for the PCU-lactam, PCU-lactim and PCU-lactone models [B3LYP/6-311G(d,p)] in different solvent media

From: Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Lactam
Atom	Vacuum		Water		DMSO		Dioxane
Atom	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)
N ₁	0.1593	4.553	0.1169	4.230	0.1110	4.390	0.1403	4.473
O ₂	0.1148	8.777	0.4479	8.284	0.3289	8.335	0.1960	8.607
O ₃	0.9180	11.391	0.9060	11.231	0.8987	11.370	0.9116	11.377
N ₄	0.1051	4.837	0.2232	4.417	0.2015	4.613	0.1400	4.732
O ₅	0.1569	9.147	0.3469	9.064	0.1880	9.306	0.1945	9.111
Lactim
Atom	Vacuum		Water		DMSO		Dioxane
Atom	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)
N ₁	0.3252	3.578	0.4653	3.434	0.9999	3.430	0.3681	3.421
O ₂	0.9131	11.752	0.9492	9.817	0.7041	9.937	0.7447	9.960
O ₃	0.9131	11.752	0.9070	11.397	0.8833	11.751	0.8966	11.769
N ₄	0.0714	4.884	0.1559	4.253	0.1372	4.509	0.0897	4.749
O ₅	0.1265	9.267	0.2889	9.408	0.1208	9.698	0.1271	9.918
Lactone
Atom	Vacuum		Water		DMSO		Dioxane
Atom	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)
O ₁	0.5128	9.763	0.4787	9.623	0.4827	9.647	0.4961	9.702
O ₂	0.1356	9.006	0.0348	8.860	0.0509	8.883	0.0934	8.949
O ₃	0.9212	11.611	0.9172	11.436	0.9100	11.594	0.9176	11.598
N ₄	0.2087	4.456	0.2584	3.954	0.2277	4.225	0.2182	4.336
O ₅	0.3060	9.821	0.2367	9.512	0.0867	9.781	0.0627	9.790
Lactam
Atom	Vacuum		Water		DMSO		Dioxane
Atom	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)
N ₁	0.1593	4.553	0.1169	4.230	0.1110	4.390	0.1403	4.473
O ₂	0.1148	8.777	0.4479	8.284	0.3289	8.335	0.1960	8.607
O ₃	0.9180	11.391	0.9060	11.231	0.8987	11.370	0.9116	11.377
N ₄	0.1051	4.837	0.2232	4.417	0.2015	4.613	0.1400	4.732
O ₅	0.0360	9.821	0.2367	9.512	0.0867	9.781	0.0627	9.790
Lactim
Atom	Vacuum		Water		DMSO		Dioxane
Atom	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)
N ₁	0.3252	3.578	0.4653	3.434	0.9999	3.430	0.3681	3.421
O ₂	0.9131	11.752	0.9492	9.817	0.7041	9.937	0.7447	9.960
O ₃	0.9131	11.752	0.9070	11.397	0.8833	11.751	0.8966	11.769
N ₄	0.0714	4.884	0.1559	4.253	0.1372	4.509	0.0897	4.749
O ₅	0.0265	9.990	0.2889	9.408	0.1208	9.698	0.0271	9.918
Lactone
Atom	Vacuum		Water		DMSO		Dioxane
Atom	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)	η	χ (MHz)
O ₁	0.5128	9.763	0.4787	9.623	0.4827	9.647	0.4961	9.702
O ₂	0.1356	9.006	0.0348	8.860	0.0509	8.883	0.0934	8.949
O ₃	0.9212	11.611	0.9172	11.436	0.9100	11.594	0.9176	11.598
N ₄	0.2087	4.456	0.2584	3.954	0.2277	4.225	0.2182	4.336
O ₅	0.1569	9.147	0.3469	9.064	0.1880	9.306	0.1945	9.111

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