Table 1 Calculated potential energy of interaction (ΔE) and free energy of hydration (ΔG) for the interaction of TLT and derivatives with PD-L1
Compounds | CIDa | ΔE (kcal/mol) | ΔG (kcal/mol) |
|---|---|---|---|
Telmisartan | 65999 | − 70.64 | − 23.50 |
Telmisartan amide | 11978018 | − 69.45 | − 17.65 |
Telmisartan methyl ester | 11497808 | − 70.50 | − 28.95 |
Telmisartan glucuronide | 16681706 | − 100.35 | − 38.90 |
Telmisartan dimer | 59027207 | − 85.42 | − 31.95 |
Telmisartan N-desmethyl | 15870912 | − 82.42 | − 18.00 |
Telmisartan terbutyl ester | 10076748 | − 78.00 | − 15.83 |
BMS-202 | 117951478 | − 82.03 | − 22.43 |