Liang Y H, Chen F E
Department of Chemistry, Fudan University, Shanghai, China.
Drug Discov Ther. 2007 Aug;1(1):57-60.
Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play a vital role in stabilizing the NNIBP/dapivirine complex. Additionally, the predicted binding energy of the BBF optimized structure for this complex system is -18.20 kcal/mol.
已通过ONIOM2（B3LYP/6-31G(d,p):PM3）和B3LYP/6-31G(d,p)方法对达匹韦林与HIV-1逆转录酶结合位点之间的相互作用进行了理论研究。该研究得出的结果表明，这种抑制剂达匹韦林与赖氨酸101形成两个氢键，并与酪氨酸181和酪氨酸188表现出强烈的π-π堆积或H…π相互作用。这些相互作用在稳定非核苷类逆转录酶抑制剂/达匹韦林复合物中起着至关重要的作用。此外，该复合体系经BBF优化结构后的预测结合能为-18.20千卡/摩尔。
