Arora Preet K, Patil Vaishali M, Gupta Satya P
Department of Pharmaceutical Technology, Meerut Institute of Engineering and Technology, Meerut 250005, India.
Bioinformation. 2010 Mar 31;4(9):417-20. doi: 10.6026/97320630004417.
A quantitative structure-activity relationship (QSAR) study has been made on some series of anti-hepatitis B virus (HBV) agents, namely, a series of novel bis(L-amino acid) ester prodrugs of 9-[2--(phosphonomethoxy)ethyl]adenine, a similar series of compounds comprising of 2- amino-6-arylthio-9-[2-(phosphonoethoxy)ethyl] purine bis(2,2,2- trifluoroethyl) esters, and a series of 1-isopropylsulfonyl-2-amine benzimidazoles. In each case significant correlations are found between the anti-HBV potencies and some physicochemical and steric properties of the compounds, indicating that for the first two series the activity is controlled by the hydrophobic and the bulk properties of the molecules and, for the third series, the steric and hydrogen bonding properties of compounds are crucial for their anti-HBV potency.
已对一些系列的抗乙型肝炎病毒（HBV）药物进行了定量构效关系（QSAR）研究，这些药物包括：一系列新型的9-[2-(膦酰甲氧基)乙基]腺嘌呤双（L-氨基酸）酯前药、一系列由2-氨基-6-芳硫基-9-[2-(膦酰乙氧基)乙基]嘌呤双（2,2,2-三氟乙基）酯组成的类似化合物系列，以及一系列1-异丙基磺酰基-2-胺苯并咪唑。在每种情况下，均发现化合物的抗HBV效力与某些物理化学和空间性质之间存在显著相关性，这表明对于前两个系列，活性受分子的疏水性和体积性质控制，而对于第三个系列，化合物的空间和氢键性质对其抗HBV效力至关重要。
