HIV-1 NRTI Drugs HIV-1 subtype C-Wild type Isolate SK-208
V118I, M184V, L210W, T215Y
Isolate SK-206
V75M, V118I, M184V, L210W, T215Y
Energy score H-bonding Interaction Energy score H-bonding Interaction DR Stanford Energy score H-bonding Interaction DR Stanford
3TC -23.26 Asp113,
1 with RNA primer
-22.43 1 with RNA primer High -22.78 Arg72,
1 with RNA primer
High
ABC -22.70 Lys65,
2 with RNA primer
-21.91 Asp113,
1 with RNA primer
Intermediate -22.16 Lys65,
1 with RNA primer
Intermediate
AZT -24.62 Asp113,
2 with RNA primer
-23.61 Asp113,
Lys65,
1 with RNA primer
Intermediate -22.74 Asp113,
1 with RNA primer
Intermediate
D4T -24.62 Asp113,
2 with RNA primer
23.11 Asp113,
1 with RNA primer
Intermediate -24.57 Asp113,
Lys65,
1 with RNA primer
High
DDI -25.93 Asp113,
Arg72,
2 with RNA primer
-22.69 Lys65,
2 with RNA primer
Intermediate -24.21 Lys65,
2 with RNA primer
Intermediate
FTC 24.17 2 with RNA primer -23.06 Asp113,
2 with RNA primer
High -23.63 Asp113,
Arg72,
2 with RNA primer
High
TDF 21.21 Lys65,
Asp113,
2 with RNA primer
-21.2 Lys65,
Asp113,
2 with RNA primer
Low -21.18 Lys65,
Arg72,
Ala114,
2 with RNA primer
Low
Table 3: NRTI mutagenic studies: Docking studies were performed on crystal structure PDB ID 1RTD. All drug molecules were docked with tri-phosphate into the active site of RT complex DNA template-primer. Modes of action of all nucleoside RT inhibitor are inhibition of RT via DNA chain termination after incorporation of the nucleotide analogue. The minimum estimated free energy of binding (Kcal/Mol) at 300K temperature for every docking procedure of RT inhibitor in circulating wild type HIV-1 subtype-C RT and the mutations.
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