Journal of Spectroscopy / 2018 / Article / Tab 4

Research Article

4-Hydroxycoumarin Derivative: N-(diphenylmethyl)-2-[(2-oxo-2H-chromen-4-yl)oxy]acetamide Interaction with Human Serum Albumin

Table 4

The calculated Mulliken population analysis (MPA) of the coumarin molecule with active site amino acids of HSA.

MPAMPA cofactor

1N −0.3851C −0.06101C −0.061N −0.4351O −0.28101C 0.06
2C −0.0552C −0.05102C 0.322C −0.1152C −0.18102C −0.16
3C 0.1653C −0.13103C 0.083C 0.1553C −0.09103C 0.14
4O −0.2454C −0.09104C −0.104O −0.3054C −0.05104C 0.29
5C −0.2055C 0.12105C −0.145C −0.1655C −0.05105N −0.38
6C −0.2756O −0.38106C −0.036C −0.2656C −0.09106C 0.09
7C −0.0957H 0.18107C −0.097C −0.0957C −0.06107C −0.09
8N −0.4458H 0.20108C −0.098N −0.4658C 0.12108C 0.02
9C 0.6859H 0.12109C −0.099C 0.6559O −0.41109C −0.21
10N −0.4560H 0.12110C −0.0610N −0.4760H 0.25110C 0.44
11N −0.4661H 0.09111C −0.0711N −0.4961H 0.19111O −0.41
12H 0.1562H 0.08112C −0.0912H 0.2362H 0.12112C 0.01
13H 0.1063H 0.15113C −0.0913H 0.1963H 0.08113C 0.04
14H 0.0964H 0.09114C −0.1014H 0.1364H 0.12114C 0.39
15H 0.1165H 0.26115C 0.0015H 0.0965H 0.08115O −0.49
16H 0.1466N −0.38116H 0.1116H 0.1066H 0.08116O −0.49
17H 0.1267C −0.08117H 0.1217H 0.1367H 0.10117O −0.37
18H 0.1468C 0.23118H 0.1718H 0.1268H 0.08118C −0.21
19H 0.1469O −0.16119H 0.1119H 0.3269H 0.10119C −0.26
20H 0.2770C −0.22120H 0.1320H 0.2870H 0.19120O −0.37
21H 0.2571C −0.12121H 0.1321H 0.2571N −0.45121N −0.52
22H 0.2672C −0.03122H 0.1522H 0.2072C −0.07122H 0.21
23H 0.2473C −0.04123H 0.2623H 0.1573C 0.19123H 0.08
24H 0.2874C −0.13124H 0.1524H 0.1174O −0.28124H 0.09
25N −0.4975C −0.12125H 0.0725H 0.1175C −0.21125H 0.08
26C −0.0576C 0.16126H 0.0926H 0.2176C −0.06126H 0.07
27C 0.0377O −0.37127H 0.0927N −0.4377C −0.04127H 0.12
28O −0.3078H 0.18128H 0.0928C −0.1178C −0.07128H 0.10
29C −0.2479H 0.19129H 0.1029C 0.2279C −0.12129H 0.15
30C −0.2080H 0.15130H 0.0830O −0.2980C −0.08130H 0.23
31C −0.2781H 0.12131H 0.0931C −0.2281C 0.13131H 0.11
32C −0.2682H 0.08132H 0.0932C −0.2082O −0.37132H 0.10
33H 0.1683H 0.08133H 0.0933C −0.2583H 0.24133H 0.22
34H 0.1484H 0.09134H 0.1134C −0.2684H 0.19134H 0.22
35H 0.1085H 0.1235H 0.1085H 0.12135H 0.08
36H 0.0986H 0.2536H 0.2086H 0.07136H 0.11
37H 0.1187C −0.0937H 0.1387H 0.11137H 0.09
38H 0.1088N −0.4238H 0.0888H 0.07138H 0.10
39H 0.0989O −0.3139H 0.1289H 0.08
40H 0.1090C −0.0840H 0.0990H 0.09
41H 0.1091O −0.3941H 0.1191H 0.12
42H 0.1092C −0.1042H 0.1092H 0.14
43H 0.1093O −0.3543H 0.1893H 0.19
45N −0.3994C 0.1844H 0.1194C −0.07
46C −0.0895O −0.3745H 0.1095C −0.08
47C 0.2496C −0.1946H 0.1096C −0.06
48O −0.1697C 0.0047H 0.1097C 0.10
49C −0.2098C 0.3948N −0.4498C −0.15
50C −0.1599C −0.2549C −0.0699C 0.20
100C 0.3650C 0.19100N −0.39

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