Novel Quinoline and Naphthalene derivatives as potent Antimycobacterial agents
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1 ovel Quinoline and aphthalene derivatives as potent Antimycobacterial agents Ram Shankar Upadhayaya a, Jaya Kishore Vandavasi a, Ramakant A. Kardile a, Santosh V. Lahore a, Shailesh S. Dixit a, Hemantkumar S. Deokar a, Popat D. Shinde a, Manash P. Sarmah a and Jyoti Chattopadhyaya b, * a Institute of Molecular Medicine, Pune , India b Program of Bioorganic Chemistry, Institute of Cell and Molecular Biology, Biomedical Centre, Uppsala University, Sweden S1
2 Sr. o. Contents Page o. 1 1 H-MR spectra of compound 2 S8 2 D 2 -MR spectra of compound 2 S C-MR spectra of compound 2 S10 4 LCMS spectra of compound 2 S11 5 HPLC spectra of compound 2 S H-MR spectra of compound 3 S C-MR spectra of compound 3 S14 8 LCMS spectra of compound 3 S15 9 MASS spectra of compound 3 S16 10 HPLC spectra of compound 3 S H-MR spectra of compound 4 S C-MR spectra of compound 4 S19 13 LCMS spectra of compound 4 S20 14 MASS spectra of compound 4 S21 15 HPLC spectra of compound 4 S H-MR spectra of compound 5 S C-MR spectra of compound 5 S24 18 DEPT-MR spectra of compound 5 S25 19 MASS spectra of compound 5 S H-MR spectra of compound 6 S C-MR spectra of compound 6 S28 22 DEPT-MR spectra of compound 6 S29 23 LCMS spectra of compound 6 S30 24 MASS spectra of compound 6 S31 25 HPLC spectra of compound 6 S H-MR spectra of compound 7 S C-MR spectra of compound 7 S34 28 DEPT-MR spectra of compound 7 S35 29 LCMS spectra of compound 7 S36 30 MASS spectra of compound 7 S37 S2
3 31 HPLC spectra of compound 7 S H-MR spectra of compound 8 S C-MR spectra of compound 8 S40 34 DEPT-MR spectra of compound 8 S41 35 MASS spectra of compound 8 S H-MR spectra of compound 9 S43 37 D 2 -MR spectra of compound 9 S C-MR spectra of compound 9 S45 39 DEPT-MR spectra of compound 9 S46 40 LCMS spectra of compound 9 S47 41 MASS spectra of compound 9 S48 42 HPLC spectra of compound 9 S H-MR spectra of compound 10 S51 44 D 2 -MR spectra of compound 10 S C-MR spectra of compound 10 S53 46 DEPT-MR spectra of compound 10 S54 47 LCMS spectra of compound 10 S55 48 HPLC spectra of compound 10 S H-MR spectra of compound 11 S58 50 D 2 -MR spectra of compound 11 S C-MR spectra of compound 11 S60 52 DEPT-MR spectra of compound 11 S61 53 LCMS spectra of compound 11 S62 54 MASS spectra of compound 11 S63 55 HPLC spectra of compound 11 S H-MR spectra of compound 12 S65 57 D 2 -MR spectra of compound 12 S C-MR spectra of compound 12 S67 59 DEPT-MR spectra of compound 12 S68 60 LCMS spectra of compound 12 S69 61 MASS spectra of compound 12 S70 S3
4 62 HPLC spectra of compound 12 S H-MR spectra of compound 13 S72 64 D 2 -MR spectra of compound 13 S C-MR spectra of compound 13 S74 66 DEPT-MR spectra of compound 13 S75 67 LCMS spectra of compound 13 S76 68 MASS spectra of compound 13 S77 69 HPLC spectra of compound 13 S H-MR spectra of compound 14 S79 71 D 2 -MR spectra of compound 14 S C-MR spectra of compound 14 S81 73 DEPT-MR spectra of compound 14 S82 74 LCMS spectra of compound 14 S83 75 MASS spectra of compound 14 S84 76 HPLC spectra of compound 14 S H-MR spectra of compound 15 S87 78 D 2 -MR spectra of compound 15 S C-MR spectra of compound 15 S89 80 DEPT-MR spectra of compound 15 S90 81 LCMS spectra of compound 15 S91 82 MASS spectra of compound 15 S92 83 HPLC spectra of compound 15 S H-MR spectra of compound 16 S94 85 D 2 -MR spectra of compound 16 S C-MR spectra of compound 16 S96 87 DEPT-MR spectra of compound 16 S97 88 LCMS spectra of compound 16 S98 89 MASS spectra of compound 16 S99 90 HPLC spectra of compound 16 S H-MR spectra of compound 17 S D 2 -MR spectra of compound 17 S102 S4
5 93 13 C-MR spectra of compound 17 S DEPT-MR spectra of compound 17 S LCMS spectra of compound 17 S MASS spectra of compound 17 S HPLC spectra of compound 17 S H-MR spectra of compound 18 S D 2 -MR spectra of compound 18 S C-MR spectra of compound 18 S DEPT-MR spectra of compound 18 S LCMS spectra of compound 18 S MASS spectra of compound 18 S HPLC spectra of compound 18 S H-MR spectra of compound 19 S C-MR spectra of compound 19 S DEPT-MR spectra of compound 19 S LCMS spectra of compound 19 S HPLC spectra of compound 19 S H-MR spectra of compound 21 S C-MR spectra of compound 21 S DEPT-MR spectra of compound 21 S LCMS spectra of compound 21 S HPLC spectra of compound 21 S H-MR spectra of compound 22 S D 2 -MR spectra of compound 22 S C-MR spectra of compound 22 S DEPT-MR spectra of compound 22 S LCMS spectra of compound 22 S HPLC spectra of compound 22 S H-MR spectra of compound 23 S D 2 -MR spectra of compound 23 S C-MR spectra of compound 23 S135 S5
6 124 DEPT-MR spectra of compound 23 S MASS spectra of compound 23 S HPLC spectra of compound 23 S H-MR spectra of compound 24 S D 2 -MR spectra of compound 24 S C-MR spectra of compound 24 S DEPT-MR spectra of compound 24 S LCMS spectra of compound 24 S HPLC spectra of compound 24 S H-MR spectra of compound 25 S D 2 -MR spectra of compound 25 S C-MR spectra of compound 25 S DEPT-MR spectra of compound 25 S LCMS spectra of compound 25 S HPLC spectra of compound 25 S H-MR spectra of compound 26 S D 2 -MR spectra of compound 26 S C-MR spectra of compound 26 S DEPT-MR spectra of compound 26 S LCMS spectra of compound 26 S MASS spectra of compound 26 S HPLC spectra of compound 26 S H-MR spectra of compound 27 S D 2 -MR spectra of compound 27 S C-MR spectra of compound 27 S DEPT-MR spectra of compound 27 S MASS spectra of compound 27 S HPLC spectra of compound 27 S H-MR spectra of compound 28 S D 2 -MR spectra of compound 28 S C-MR spectra of compound 28 S168 S6
7 155 DEPT-MR spectra of compound 28 S LCMS spectra of compound 28 S HPLC spectra of compound 28 S H-MR spectra of compound 29 S D 2 -MR spectra of compound 29 S C-MR spectra of compound 29 S DEPT-MR spectra of compound 29 S LCMS spectra of compound 29 S HPLC spectra of compound 29 S H-MR spectra of compound 30 S D 2 -MR spectra of compound 30 S C-MR spectra of compound 30 S DEPT-MR spectra of compound 30 S LCMS spectra of compound 30 S HPLC spectra of compound 30 S Computational Methods S185 S7
8 Ar-CH 3 2 Ar-H Ar-H Ar- S8
9 Ar-CH 3 2 Ar-H Ar-H S9
10 Ar-CH 3 2 Ar-C Ar-C Ar-C S10
11 2 S11
12 2 S12
13 3 Ar-H Ar-H Ar-CH 3 S13
14 3 Ar-C Ar-C Ar-CH 3 S14
15 3 S15
16 3 S16
17 3 S17
18 H 4 Ar-H Ar-H Ar-CH 3 S18
19 H 4 Ar-H Ar-H Ar-CH Ar-CH 3 S19
20 H 4 S20
21 H 4 S21
22 H 4 S22
23 Ar-CH 3 5 Ar-H Ar-CHCH 2 epoxy-ch 2 CHCH 2 epoxy-ch S23
24 Ar-H 5 Ar-CHCH 2 CHCH 2 epoxy-ch epoxy-ch 2 Ar-CH 3 S24
25 Ar-H 5 Ar-CHCH 2 epoxy-ch CHCH 2 epoxy-ch 2 Ar-CH 3 S25
26 5 S26
27 Ar-CH 3 Ar-H 6 CH 2 CHCH 2 CH CH=CH 2 CH 2 S27
28 6 Ar-C CH 2 CHCH 2 Ar-CH Ar-CCH=CH 2 CH 2 Ar-CH 3 S28
29 6 Ar-C CH 2 CHCH 2 Ar-C Ar-CH CH 2 Ar-CH 3 CH=CH 2 S29
30 6 S30
31 6 S31
32 6 S32
33 Ar-CH 3 7 Ar-H CH -CH 2 CH- CH 2 CH 2 S33
34 -CH 2 7 Ar-C Ar-CHCH 2 CH 2 CH CH- Ar-CH 3 S34
35 7 Ar-C Ar-CHCH 2 CH- Ar-CH 3 CH 2 CH -CH 2 S35
36 7 S36
37 7 S37
38 7 S38
39 CH 2 CH -CH 2 CH -CH 2 CH 8 Ar-H Ar-CHCH 2 Ar-CH 3 S39
40 8 Ar-C -CH 2 CH Ar-CHCH 2 -CH 2 CH Ar-CH 3 Ar-CHCH 2 S40
41 Ar-C Ar-CHCH 2 -CH 2 CH 8 Ar-CH 3 Ar-CHCH 2 -CH 2 CH S41
42 8 S42
43 9 Ar-H Ar-CHCH 2 Ar-CH 2 & CH Ar-CHCH 2 & Ar-CH 3 S43
44 Ar-H 9 Ar-CH 3 Ar-CH 2 & Ar-CHCH 2 CH Ar-CHCH 2 S44
45 9 Ar-C Ar-CHCH 2 Ar-CHCH 2 Ar-CH 2 CH Ar-CH 3 S45
46 9 Ar-C Ar-CHCH 2 CH Ar-CH 3 Ar-CHCH 2 Ar-CH 2 S46
47 9 S47
48 9 S48
49 9 S49
50 9 S50
51 Ar-CH 2 & CH CH Ar-CHCH 2 10 Ar-H Ar-CHCH 2 Ar-CH 3 S51
52 10 Ar-H Ar-CHCH 2 Ar-CH 2 & CH Ar-CHCH 2 Ar-CH 3 S52
53 10 Ar-C Ar-CHCH 2 Ar-CH 3 Ar-CHCH 2 CH Ar-CH 2 S53
54 Ar-C CH Ar-CHCH 2 Ar-CH 3 Ar-CHCH 2 Ar-CH 2 10 S54
55 10 S55
56 10 S56
57 10 S57
58 Ar-CH 3 11 Ar-H Ar-CHCH 2 Ar-CH 2 & CH Ar-CHCH 2 & CH S58
59 Ar-CH 3 11 Ar-H Ar-CH 2 Ar-CHCH 2 & CH Ar-CHCH 2 Ar-CH 3 S59
60 11 Ar-C Ar-CHCH 2 Ar-CHCH 2 Ar-CH 3 Ar-CH 2 CH S60
61 Ar-C Ar-CHCH 2 CH Ar-CH 3 Ar-CHCH 2 Ar-CH 2 11 S61
62 11 S62
63 11 S63
64 11 S64
65 H Ar-CH 3 12 H Ar-H Ar-CHCH 2 Ar-H Ar-CHCH 2, CH & H HCH 2 S65
66 12 H H Ar-CH 3 Ar-H Ar-CHCH 2 Ar-CHCH 2, CH HCH 2 S66
67 H 12 H Ar-C Ar-CHCH 2 Ar-CHCH 2, CH HCH 2 Ar-CH 3 S67
68 H Ar-C 12 H Ar-CHCH 2 CH Ar-CH 3 Ar-CHCH 2, HCH 2 S68
69 H 12 H S69
70 H 12 H S70
71 H 12 H S71
72 Ar-CH 3 H 13 H Ar-H Triazole- H Ar-CHCH 2 Ar-CHCH 2 & CH CH2H HCH 2 S72
73 13 H Ar-H Ar-CHCH 2 H Ar-CHCH 2 & CH HCH 2 Ar-CH 3 S73
74 13 H H Ar-C Ar-CHCH 2 Ar-CHCH 2 & CH HCH 2 Ar-CH 3 S74
75 H 13 H Ar-C Ar-CHCH 2 CH Ar-CH 3 Ar-CHCH 2 HCH 2 S75
76 H 13 H S76
77 H 13 H S77
78 H 13 H S78
79 14 Ar-H Ar-CHCH 2, Py-(CH 2 ) 2 & CH Ar-CH 3 & CH 2 CH Ar-CHCH 2 CH 2 CH CH 2 (CH 2 ) 2 S79
80 14 Ar-H Ar-CHCH 2 Ar-CHCH 2, Py-(CH 2 ) 2 & CH Ar-CH 3 & CH 2 CH CH 2 (CH 2 ) 2 CH 2 CH S80
81 CH 2 CH PyCH 2 CH 2 14 Ar-C Ar-CHCH 2 Ar-CHCH 2 CH 2 -(CH 2 ) 2 Ar-CH 3 S81
82 Ar-CHCH 2 CH 2 CH PyCH 2 CH 2 CH 2 -(CH 2 ) 2 14 Ar-C Ar-CHCH 2 CH 2 CH Ar-CH 3 S82
83 14 S83
84 14 S84
85 14 S85
86 14 S86
87 Ar-CH 3 15 Ar-H Pyrazole-H, Ar-CHCH 2 CH 2 CH Ar-CHCH 2 Pyrazole-CH 3 S87
88 Ar-CH 3 15 Ar-H Pyrazole-H, Ar-CHCH 2 CH 2 CH Ar-CHCH 2 Pyrazole-CH 3 S88
89 15 Ar-C Ar-CH 3 CH 2 CH Ar-CHCH 2 Pyrazole-CH 3 CH 2 CH S89
90 Ar-C CH 2 CH Ar-CHCH 2 Ar-CH 3 Pyrazole-CH 3 15 CH 2 CH CH 2 CH S90
91 15 S91
92 15 S92
93 15 S93
94 CH 3 Ar-CH 3, CH 2 HCH 2 H 16 Ar-H Ar-CHCH 2 CH 2 CH(), CH 3 CH 2 HCH 2 CH CH S94
95 H CH 3 Ar-CH 3, CH 2 HCH 2 16 Ar-H Ar-CHCH 2 CH 2 CH(), CH 3 CH 2 CH S95
96 CH 2 CH() CH 3 CH 2 CH CH 3 CH()CH 2 H HCH 2 CH H 16 Ar-C Ar-CH 3, Ar-CHCH 2 S96
97 CH CH 3 CH 2 CH() CH 3 CH 2 CH()CH 2 H HCH 2 CH H 16 Ar-C Ar-CHCH 2 Ar-CH 3, S97
98 H 16 S98
99 H 16 S99
100 H 16 S100
101 CH Ar-CHCH 2, CH 2 CH()CH 2 (CH 3 )CH 2 17 H Ar-H Ar-CHCH 2 Ar-CH 3 -CH 3, CH 2 S101
102 Ar-CHCH 2, CH 2 CH()CH 2 (CH 3 )CH 2 CH Ar-CH 3 -CH 3, CH 2 17 H Ar-H Ar-CHCH 2 S102
103 Ar-CHCH 2, CH (CH 3 )CH 2 CH 2 CH()CH 2 CH 2 Ar-C 17 H Ar-CHCH 2 -CH 3, Ar-CH 3 S103
104 Ar-CHCH 2, CH()CH 2 (CH 3 )CH 2 CH 2 CH 2 17 H Ar-C Ar-CHCH 2 CH -CH3, Ar-CH 3 S104
105 17 H S105
106 17 H S106
107 17 H S107
108 17 H S108
109 Ar-CHCH 2 CH() Tetrazole-H CH CH 2 CH()CH 2 H H 18 H Ar-H Ar-CH 3 Ar-CHCH 2, Ar-H S109
110 Ar-CHCH 2 CH() CH 2 CH()CH 2 H 18 H H Ar-H Ar-CHCH 2, Ar-CH 3 S110
111 H 18 H Ar-C Ar-CHCH 2 Ar-CHCH 2 CH CH 2 H Ar-CH 3 S111
112 H 18 H Ar-C Ar-CHCH 2 CH Ar-CH 3 Ar-CHCH 2 CH 2 H S112
113 H 18 H S113
114 H 18 H S114
115 H 18 H S115
116 H 2 CH 2 CH 2 HCH 2 CH 2 CH 2 H H 19 H 2 Ar-H Ar-CHCH 2, Ar-CH 3, H 2 CH 2, CH ()CHCH 2 CH CH 2 HCH 2 S116
117 Ar-CHCH 2 Ar-CHCH 2 CH CH()CH 2 H CH 2 CH 2 H H Ar-C Ar-CH 3 19 H 2 H 2 CH 2 S117
118 Ar-CHCH 2 CH Ar-CHCH 2 CH()CH 2 H CH 2 CH 2 H H 19 H 2 Ar-C Ar-CH 3 H 2 CH 2 S118
119 H 19 H 2 S119
120 H 19 H 2 S120
121 21 Ar-H Ar-CHCH 2 epoxy-ch CH 2 CH- epoxy-ch 2 S121
122 Ar-C 21 Ar-CHCH 2 CH 2 CH- epoxy-ch epoxy-ch 2 S122
123 21 Ar-C Ar-CHCH 2 epoxy-ch CH 2 CH- epoxy-ch 2 S123
124 21 S124
125 21 S125
126 CH 2 CH CH Ar-H CH 3 Piperazine-CH 2 22 ArCHCH 2 CH 2 CH, Piperazine-CH 2 S126
127 CH 2 CH 22 Ar-H CH 3 Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 ArCHCH 2 S127
128 CH 2 CH 22 Ar-C ArCHCH 2 HCH Piperazine-CH 2 ArCHCH 2 CH 3 Piperazine-CH 2 CH 2 CH S128
129 Ar-C 22 ArCHCH 2 HCH CH 3 ArCHCH 2 Piperazine-CH 2 S129
130 22 S130
131 22 S131
132 22 S132
133 23 CH 3 Ar-H ArCHCH 2 CH CH 2 CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S133
134 23 CH 3 Ar-H Piperazine-CH 2 ArCHCH 2 CH 2 CH CH 2 CH, Piperazine-CH 2 S134
135 23 Ar-C ArCHCH 2 CH 3 CH 2 CH CH CH 2 CH Piperazine-CH 2 S135
136 Ar-C ArCHCH 2 23 CH CH 3 CH 2 CH CH 2 CH Piperazine-CH 2 S136
137 23 S137
138 23 S138
139 23 S139
140 24 Ar-H Piperazine-CH 2, CH F 3 C ArCHCH 2 CH 2 CH CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S140
141 24 Ar-H Piperazine-CH 2 F 3 C ArCHCH 2 CH 2 CH Piperazine-CH 2 CH CH 2 CH, Piperazine-CH 2 S141
142 24 Ar-C Piperazine-CH 2 F 3 C ArCHCH 2 CH 2 CH, CH CH 2 CH S142
143 24 F 3 C Ar-C ArCHCH 2 CH CH 2 CH CH 2 CH, Piperazine-CH 2 S143
144 24 F 3 C S144
145 24 F 3 C S145
146 25 Cl Cl Ar-H ArCHCH 2 Piperazine-CH 2 CH 2 CH CH CH 2 CH, Piperazine-CH 2, CH S146
147 25 Ar-H Piperazine-CH 2 Cl Cl ArCHCH 2 CH CH 2CH CH 2 CH, Piperazine-CH 2 S147
148 Ar-C Piperazine-CH 2 25 Cl Cl CH 2 CH, ArCHCH 2 CH CH 2 CH S148
149 25 Ar-C Cl Cl ArCHCH 2 CH CH 2 CH CH 2 CH, Piperazine-CH 2 S149
150 25 Cl Cl S150
151 25 Cl Cl S151
152 Ar-H 26 ArCHCH 2 -CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2, CH CH2 CH CH S152
153 Ar-H 26 -CH Piperazine-CH 2 ArCHCH 2 CH CH2 CH CH 2 CH, Piperazine-CH 2, S153
154 Ar-C 26 ArCHCH 2 Piperazine-CH 2 CH CH 2 CH CH CH 2 CH S154
155 26 Ar-C ArCHCH 2 CH CH CH 2 CH CH 2 CH Piperazine-CH2 S155
156 26 S156
157 26 S157
158 26 S158
159 27 Ar-H CH 2 CH Piperazine-CH 2 ArCHCH 2 -CH 2 Ph CH CH 2 CH, Piperazine-CH 2, CH S159
160 27 Ar-H CH 2 CH Piperazine-CH 2 ArCHCH 2 CH -CH 2 Ph CH 2 CH, Piperazine-CH 2, S160
161 27 Ar-C ArCHCH 2 Piperazine-CH 2 CH 2 Ph CH 2 CH CH 2 CH CH S161
162 27 Ar-C ArCHCH 2 CH CH 2 Ph Piperazine-CH 2 CH 2 CH CH 2 CH S162
163 27 S163
164 27 S164
165 27 S165
166 Ar-H 28 Piperazine-CH 2, CH 2 CH ArCHCH 2 CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S166
167 28 Ar-H Piperazine-CH 2, CH 2 CH Piperazine-CH 2 ArCHCH 2 CH CH 2 CH, Piperazine-CH 2 S167
168 Ar-C 28 Piperazine-CH 2 ArCHCH 2 CH 2 Ph CH CH 2 CH S168
169 Ar-C 28 ArCHCH 2 CH CH 2 CH CH 2 Ph Piperazine-CH 2 S169
170 28 S170
171 28 S171
172 Ar-H 29 Piperazine-CH 2, CH 2 CH F ArCHCH 2 CH 2 CH CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S172
173 Ar-H 29 Piperazine-CH 2, CH 2 CH F ArCHCH 2 CH CH 2 CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S173
174 Ar-C Piperazine-CH 2 29 F ArCHCH 2 CH 2 Ph CH CH 2 CH S174
175 29 F Ar-C ArCHCH 2 CH CH 2 CH CH 2 Ph Piperazine-CH 2 S175
176 29 F S176
177 29 F S177
178 30 Ar-H Cl ArCHCH 2 CH CH 2 CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S178
179 30 Cl Ar-H ArCHCH 2 CH CH 2 CH Piperazine-CH 2 CH 2 CH, Piperazine-CH 2 S179
180 30 Ar-C Piperazine-CH 2 Cl ArCHCH 2 CH 2 Ph CH CH 2 CH S180
181 Ar-C ArCHCH 2 CH CH 2 CH CH 2 Ph Piperazine-CH 2 30 Cl S181
182 30 Cl S182
183 S183
184 30 Cl S184
185 Computational Methods Docking study has been carried out using GLIDE (Grid Based Ligand Docking with Energetics). 1,2 All molecules were built within maestro 3 by using build, they are minimized with minimization cycle for conjugate gradient and steepest descent with default value 0.05 Ǻ for initial step size and 1.00Ǻ for maximum step size. In convergence criteria for the minimization both the energy change criteria and gradient criteria was used with default values 10-7 kcal/mol and kcal/mol respectively. A homology model ATP-synthase from M. tuberculosis 4 was used for docking. A restrained minimization using the PLS force field was performed for the refinement of the homology model. This minimization continued until an average rms deviation of the non-hydrogen atoms reached the specified limit of 0.3Å. Then a grid file of 20Å was generated using putative binding site located between subunit-a and subunit-c. All docking calculations were run in the Extra Precision (XP) mode and XP Glide scoring function was used to assess the binding affinity prediction of the ligand at the active site. Glide XP Score is modified form of ChemScore function and written as Eq. I Glide XP Score = Ecoul +E vdw + E bind + E penalty... Eq. I E bind = E hyd_enclosure + E hb_nn_motif + E PI + E hb_pair + E phobic _pair... Eq.II E penalty = E desolv + E ligand _strain... Eq.III References: 1. Glide, version 5.5; Schrödinger, L. L. C.: ew York, USA. S185
186 2. Friesner, R. A.; Murphy, R. B.; Repasky, M. P.; Frye, L. L.; Greenwood, J. R.; Halgren, T. A.; Sanschagrin, P. C.; Mainz, D. T. J. Med. Chem. 2006, 49, Maestro, version 9.0; Schrödinger, L. L. C.: ew York, USA. 4. Upadhayaya, R. S.; Kulkarni, G. M; Jaya Kishore, V.; ageswara Rao, V.; Sharma, V.; Dixit, S. S.; Chattopadhaya, J. Bioorg. Med. Chem. 2009, 17, S186
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