Table 1. Inhibitors docked in the PfPMV active site and their affinity values.
Sr No | PDB ID (Name) | Binding affinity (kcal/mol) |
---|---|---|
1 | ROC (Saquinavir) | −12.8 |
2 | 006 (KNI10006) | −12.2 |
3 | JE2 (KNI764) | −11.7 |
4 | K95 (KNI10395) | −11.7 |
5 | 74A (SCH743813) | −11.4 |
6 | PB8 | −11.4 |
7 | BJC (BJC060) | −11 |
8 | ZY0 | −11 |
9 | SC6 (SCH745966) | −10.7 |
10 | VG5 | −10.7 |
11 | 009 | −10.7 |
12 | 1IN | −10.7 |
13 | 3HF (BMS655295) | −10.6 |
14 | BAV (NVPBAV544) | −10.5 |
15 | Z75 (SCH743641) | −10.4 |
16 | AB1 (Lopinavir) | −10.4 |
17 | PB7 | −10.3 |
18 | 318 (SCH726222) | −10.3 |
19 | VG6 | −10.3 |
20 | 012 | −10.3 |
21 | PI5 | −10.3 |
22 | PI7 | −10.3 |
23 | L2T | −10.3 |
24 | 314 | −10.2 |
25 | ZYE | −10.2 |
26 | PB0 | −10.1 |
27 | 197 | −10.1 |
28 | MK1 | −10.1 |
29 | 853 | −10.1 |
30 | LA1 | −10.1 |
31 | CS9 | −10 |
32 | F2I | −10 |
33 | 3HF | −10 |
34 | JDC | −10 |
35 | VG4 | −10 |
36 | RIT (Ritonavir) | −10 |
37 | 1UN (Nelfinavir) | −9.9 |
38 | VG7 | −9.8 |
39 | 842 | −9.8 |
40 | 316 | −9.7 |
41 | MR0 | −9.7 |
42 | PI4 | −9.7 |
43 | (RVIstatin) | −9.7 |
44 | CS5 | −9.6 |
45 | X22 | −9.6 |
46 | 04C | −9.5 |
47 | 1BH | −9.5 |
48 | SC7 | −9.4 |
49 | VG0 | −9.3 |
50 | 1LI | −9.3 |
51 | X23 | −9.3 |
52 | L0I | −9.2 |
53 | 51U | −9.2 |
54 | C20 | −9.2 |
55 | (KVLstatin) | −9.1 |
56 | (RVLstatin) | −9 |
57 | TZT | −8.8 |
58 | DFK | −8.7 |
59 | (Pepstatin) | −8.7 |
60 | A49 | −8.3 |
61 | FR1 | −8.2 |
62 | K7J | −8.1 |
63 | X93 | −8 |
64 | EAL | −7.7 |
65 | KHA | −7.6 |