Virtual screening, identification and experimental testing of novel inhibitors of PBEF1/Visfatin/NMPRTase for glioma therapy

Chandra, Nagasuma; Bhagavat, Raghu; Sharma, Eshita; Sreekanthreddy, P; Somasundaram, Kumaravel

doi:10.1186/2043-9113-1-5

Table 3 Binding Free Energy for the six identified compounds and the control compounds

From: Virtual screening, identification and experimental testing of novel inhibitors of PBEF1/Visfatin/NMPRTase for glioma therapy

Comp no.	Compound name	Binding Free energy (kcal/mol)	Number in clusters	Residues in the binding pockets
1	Dipotassium 9-oxo-9H-fluorene-2,7-disulfonate	-8.56 (Mode I)	54	F₁₉₃, R₁₉₆, G₁₉₇, R₃₁₁, G₃₅₃, V₃₅₆, G₃₈₄_, Y₁₈¹, T₃₉₁¹, R₃₉₂¹, D₃₉₃¹
		-7.98 (Mode II)	32	Y₁₈₈, H₁₉₁, F₁₉₃, D₂₁₉, V₂₄₂, A₂₄₄, A₂₄₅, S₂₇₅, I₃₀₉, R₃₁₁, I₃₅₁, Y₁₈¹
2	Ethyl-5-amino-6-cyano-7-(2-furyl)-4-oxo-3-phenyl-3,4-dihydro-1-phthalazinecarboxylate	-9.45 (Mode I)	44	F₁₉₃, R₁₉₆, D₂₁₉, E₂₄₆, H₂₄₇, R₃₁₁, D₃₁₃, G₃₅₃, D₃₅₄, G₃₅₅, V₃₅₆, G₃₈₁, S₃₈₂, G₃₈₃, G₃₈₄, G_385, D₁₆¹, Y₁₈¹, E₁₄₉¹, K₄₁₅¹, K₄₂₃¹
		-8.12 (Mode II)	14	Y₁₈₈, H₁₉₁, G₂₁₇, Y₂₄₀, S₂₄₁, V₂₄₂, P₂₇₃, P₃₀₇, I₃₀₉, R₃₄₉, V₃₅₀, I₃₅₁, I₃₇₈, A₃₇₉, Q₉₂¹
3	1,[3,5-Di(2H-1,2,3-benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethan-1-one	-9.55 (Mode I)	18	F₁₉₃, R₁₉₆, R₃₁₁, G₃₅₃, D₃₅₄, G₃₅₅, V₃₅₆, G₃₈₁, S₃₈₂, G₃₈₃, G_385, D₁₆¹, Y₁₈¹, R₄₀¹, R₃₉₂¹, D₃₉₃¹, N₃₉₆¹
		-8.69 (Mode II)	15	Y₁₈₈, K₁₈₉, H₁₉₁, F₁₉₃, G₂₁₇, D₂₁₉, Y₂₄₀, S₂₄₁, V₂₄₂, A₂₄₄, S₂₇₅, I₃₀₉, R₃₁₁, R₃₄₉, V₃₅₀, I₃₅₁, E₃₇₆, N₃₇₇, I₃₇₈, A₃₇₉, Y₁₈¹
4	7a-methyl-2,4,5-triphenyl-7,7a-dihydrocyclopenta[b]pyran-7-one	-8.56 (Mode I)	40	F₁₉₃, R₁₉₆, H₂₄₇, G₃₅₃, D₃₅₄, G₃₅₅, V₃₅₆, G₃₈₁, S₃₈₂, G₃₈₃, G₃₈₄, G_385, Y₁₈¹, R₄₀¹, R₃₉₂¹, S₃₉₈¹, K₄₁₅¹, K₄₂₃¹
		-8.23 (Mode II)	27	Y₁₈₈, K₁₈₉, H₁₉₁, Y₂₄₀, S₂₄₁, V₂₄₂, P₃₀₇, I₃₀₉, R₃₄₉, V₃₅₀, E₃₇₆, I₃₇₈, A₃₇₉
5	3-amino-2-benzyl-7-nitro-4-(2-quinolyl)-1,2-dihydroisoquinolin-1-one	-10.54 (Mode I)	38	F₁₉₃, R₁₉₆, D₂₁₉, A₂₄₄, H₂₄₇, R₃₁₁, D₃₁₃, G₃₅₃, D₃₅₄, G₃₅₅, V_356, Y₁₈¹, E₁₄₉¹, R₃₉₂¹, S₃₉₈¹, F₃₉₉¹, K₄₁₅¹, K₄₂₃¹
		-9.84 (Mode II)	16	G₁₈₅, Y₁₈₈, K₁₈₉, H₁₉₁, Y₂₄₀, S₂₄₁, V₂₄₂, S₂₇₅, I₃₀₉, R₃₄₉, I₃₅₁, E₃₇₆, A₃₇₉
6	N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-2H-chromene-3-carboxamide	-9.86 (Mode I)	16	F₁₉₃, R₁₉₆, D₂₁₉, V₂₄₂, A₂₄₄, S₂₇₅, G₃₅₃, D₃₅₄, G₃₅₅, V₃₅₆, G₃₈₁, S₃₈₂, G₃₈₃, G₃₈₄, G_385, D₁₆¹, Y₁₈¹
		-9.64 (Mode II)	10	Y₁₈₈, H₁₉₁, F₁₉₃, D₂₁₉, Y₂₄₀, S₂₄₁, V₂₄₂, A₂₄₄, S₂₇₅, I₃₀₉, I₃₅₁, Y₁₈¹, H₉₀¹, Q₉₂¹
7	CONTROL	-8.63	16	F₁₉₃, G₁₉₄, Y₁₉₅, R₁₉₆, G₁₉₇, D₂₁₉, R₃₁₁, D₃₁₃, G_353, V₃₅₆, G₃₈₄, G₃₈₅
	n-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylpropanamide (FK866)			D₁₆¹, Y₁₈¹, R₃₉₂¹, D₃₉₃¹
8	CONTROL	-8.02	27	F₁₉₃, R₁₉₆, G₃₅₃, D₃₅₄, G₃₅₅, V₃₅₆, D₃₅₇, G₃₈₁, S₃₈₂, G₃₈₃, G₃₈₄, G₃₈₅, K₃₈₉, R₃₉₂¹, D₃₉₃¹
	Nicotinamide ribose monophosphate (NMN)

Binding energy for six compounds and control compounds NMN, and FK866 along with residues in each site. The subscript refers to the residue number. Residues involved in hydrogen bond interactions are shown in boldface.

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Journal of Clinical Bioinformatics