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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 F 193 , R 196 , G197, R 311 , G 353 , V356, G 384 , Y 18 1, T3911, R 392 1, D 393 1
   -7.98
(Mode II)
32 Y188, H191, F193, D219, V242, A244, A 245 , S275, I309, R 31 1, 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 F 193 , R 196 , D219, E246, H 247 , R311, D 313 , G353, D 354 , G355, V356, G381, S382, G383, G384, G385, D161, Y181, E1491, K 415 1, K 423 1
   -8.12
(Mode II)
14 Y188, H 191 , G217, Y240, S241, V242, P273, P307, I309, R 34 9, 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 F 193 , R196, R 311 , G 353 , D354, G355, V356, G381, S382, G 383 , G385, D161, Y181, R401, R 392 1, D3931, N3961
   -8.69
(Mode II)
15 Y188, K189, H 191 , F193, G217, D 219 , 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, R 196 , H247, G 35 3, D354, G355, V356, G381, S382, G383, G384, G385, Y181, R401, R 392 1, S3981, K4151, K4231
   -8.23
(Mode II)
27 Y 188 , K189, H 191 , 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 F 193 , R 196 , D219, A244, H 247 , R 311 , D 313 , G 353 , D354, G 355 , V356, Y 18 1, E1491, R3921, S 398 1, F3991, K 415 1, K4231
   -9.84
(Mode II)
16 G185, Y 188 , K189, H 19 1, Y240, S 24 1, V 242 , 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, R 196 , D 219 , V242, A244, S275, G353, D354, G355, V356, G381, S382, G383, G 384 , G385, D161, Y181
   -9.64
(Mode II)
10 Y188, H 191 , F193, D219, Y 240 , S241, V242, A244, S 275 , I309, I351, Y181, H901, Q921
7    CONTROL -8.63 16 F 193 , G194, Y195, R 19 6, G197, D219, R 311 , D313, G353, V356, G384, G 385
  n-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylpropanamide (FK866)    D161, Y181, R 392 1, D3931
8    CONTROL -8.02 27 F 193 , R 196 , G 353 , D354, G355, V 356 , D 357 , G 381 , S382, G383, G 384 , G 385 , K 38 9, R 392 1, D3931
  Nicotinamide ribose monophosphate (NMN)    
  1. 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.