S20
Supporting Information
In-Silico Docking Studies of Bioactive Natural Plant Products as Putative DHFR Antagonists
Manoj Kumar, Anuradha, V.K.Gupta, Anuj Sharma*
Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee-247667, India
*e-mail:
Structure of ligands (185) ………………………………………………………………..S2-S15Details of binding energy (Autodock) and hydrogen bonding interactions…………….S16-S20
Structure of ligands
(2) Details of binding energy (Autodock) and hydrogen bonding interaction:
Ligands / AutoDock ResultEntry / Average binding Energy in kcal/mol
(most populous cluster) / No of Hydrogen Bonds
1 / -8.16 / 4
2 / -7.82 / 4
3 / -8.2 / 3
4 / -8.16 / 4
5 / -7.87 / 2
6 / -7.79 / 0
7 / -8.02 / 2
8 / -9.0 / 5
9 / -6.1 / 4
10 / -7.2 / 5
11 / -8.09 / 1
12 / -7.98 / 1
13 / -7.62 / 1
14 / -6.19 / 0
15 / -7 / 3
16 / -7.56 / 1
17 / -7.9 / 2
18 / -7.96 / 1
19 / -7.49 / 3
20 / -8.18 / 1
21 / -7.76 / 3
22 / -6.63 / 2
23 / -7.71 / 1
24 / -7.08 / 1
25 / -8.32 / 0
26 / -8.19 / 2
27 / -8.91 / 2
28 / -8.31 / 0
29 / -7.1 / 4
30 / -9.07 / 4
31 / -8.19 / 1
32 / -8.26 / 0
33 / -7.08 / 0
34 / -7.32 / 1
35 / -8.3 / 0
36 / -8.25 / 1
37 / -7.21 / 3
38 / -8.52 / 1
39 / -8.22 / 2
40 / -7.47 / 2
41 / -7.47 / 2
42 / -7.33 / 2
43 / -5.22 / 0
44 / -8.46 / 1
45 / -8.22 / 2
46 / -6.01 / ?
47 / -8.31 / 3
48 / -9.49 / 7
49 / -6.21 / 2
50 / -5.93 / 2
51 / -9.94 / 4
52 / -8.16 / 2
53 / -6.67 / 3
54 / -7.55 / 2
55 / -7.75 / 2
56 / -8.12 / 2
57 / -7.54 / 3
58 / -6.3 / 2
59 / -5.11 / 1
60 / -7.3 / 1
61 / -8.24 / 1
62 / -7.04 / 2
63 / -8.12 / 1
64 / -7.74 / 3
65 / -7.61 / 1
66 / -6.75 / 2
67 / -7.21 / 5
68 / -7.08 / 0
69 / -7.9 / 2
70 / -8.21 / 2
71 / -8.2 / 0
72 / -8.1 / 1
73 / -7.09 / 1
74 / -5.76 / 1
75 / -6.43 / 2
76 / -8.12 / 3
77 / -8.96 / 4
78 / -10.13 / 4
79 / -8.98 / 4
80 / -8.16 / 4
81 / -9.14 / 5
82 / -9.22 / 3
83 / -9.47 / 4
84 / -9.3 / 1
85 / -8.89 / 4
86 / -9.79 / 1
87 / -8.02 / 0
88 / -8.13 / 0
89 / -7.57 / 1
90 / -7.32 / 2
92 / -8.25 / 1
92 / -7.84 / 2
93 / -8.14 / 5
94 / -7.71 / 2
95 / -5.16 / 1
96 / -10.5 / 2
97 / -7.33 / 1
98 / -7.51 / 3
99 / -11.73 / 3
100 / -4.26 / 1
101 / -8.24 / 1
102 / -7.21 / 1
103 / -7.6 / 2
104 / -7.22 / 2
105 / -5.87 / 4
106 / -8.21 / 1
107 / -7.66 / 1
108 / -7.33 / 0
109 / -6.56 / 2
110 / -6.56 / 1
111 / -6.87 / 1
112 / -6.67 / 3
113 / -7.21 / 2
114 / -7.39 / 2
115 / -6.64 / 1
116 / -7.56 / 0
117 / -7.8 / 1
118 / -7.66 / 3
119 / -10.28 / 3
120 / -11.5 / 0
121 / -7.44 / 2
122 / -8.17 / 0
123 / -4.62 / 7
124 / -5.6 / 2
125 / -8.08 / 3
126 / -8.01 / 2
127 / -7.3 / 2
128 / -6.85 / 4
129 / -7.7 / 3
130 / -8.1 / 2
131 / -7.99 / 2
132 / -8.31 / 2
133 / -7.1 / 1
134 / -8.32 / 4
135 / -6.44 / 1
136 / -7.76 / 1
137 / -8.27 / 3
138 / -6.89 / 2
139 / -8.3 / 2
140 / -10.25 / 2
141 / -8.23 / 2
142 / -7.53 / 2
143 / -7.02 / 1
144 / -6.66 / 1
145 / -6.53 / 3
146 / -7.55 / 1
147 / -6.32 / 2
148 / -7.04 / 1
149 / -7.16 / 1
150 / -6.88 / 2
151 / -7.96 / 3
152 / -7.54 / 2
153 / -7.69 / 1
154 / -7.65 / 0
155 / -7.84 / 3
156 / -12.07 / 3
157 / -6.42 / 0
158 / -8.01 / 1
159 / -5.58 / 0
160 / -6.44 / 3
161 / -7.2 / 3
162 / -7.12 / 2
163 / -7.16 / 3
164 / -7.68 / 1
165 / -7.62 / 2
166 / -7.34 / 3
167 / -8.15 / 3
168 / -8.23 / 3
169 / -8.29 / 3
170 / -7.7 / 2
171 / -7.69 / 1
172 / -8.25 / 3
173 / -8.2 / 3
174 / -8.17 / 0
175 / -7.98 / 2
176 / -7.72 / 2
177 / -7.91 / 0
178 / -7.02 / 1
179 / -8.15 / 1
180 / -7.19 / 2
181 / 8.09 / 4
182 / -8.16 / 3
183 / -6.04 / 2
184 / -5.94 / 0
185 / -6.04 / 0
WR99210 (reference) Autodock binding energy= -8.35 kcal/mol, No. of hydrogen bonds= 3