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测定了一组对氨基二苯醚类似物延长小鼠戊巴比妥睡眠时间和体外抑制未经处理的小鼠肝微粒体催化氧化对硝基茴香醚脱甲基的活性。用逐步多元回归分析法导出了这些类似物体内和体外抑制细胞色素Ｐ－４５０（Ｐ－４５０）的活性与量化指数的定量构效关系（ＱＳＡＲ）。结果表明：对氨基二苯醚类似物体内和体外抑制Ｐ－４５０的活性均与最低未占据分子轨道能级（ＥＬＵＭＯ）、氨基氮原子的亲核超离域度（ＳＮ（Ｎ））和醚氧原子的亲核超离域度（ＳＮ（Ｏ））相关。这些类似物的代谢中间体（ＭＩ）与Ｐ－４５０形成Ｐ－４５０代谢中间体络合物（Ｐ－４５０－ＭＩ）可能是它们能够抑制Ｐ－４５０的主要原因。
A series of p-aminobenzenesulfonamide analogues were tested for their prolonged sleep time in pentobarbital and the in vitro inhibition of the demethylation of p-nitroanisole in untreated mouse liver microsomes. Quantitative structure-activity relationships (QSARs) of the activity and quantification index of cytochrome P-450 (P-450) in vitro and in vivo against these analogs were derived using stepwise multiple regression analysis. The results showed that the activity of p-aminonitrobenzene analogs both in vitro and in vivo was related to the lowest unoccupied molecular orbital energy level (ELUMO), the nucleophilic hyperdistance domain (SN (N)) of amino nitrogen atom and ether The nucleophilic hyperdomains of oxygen atoms (SN (O)) correlate. The formation of the P-450 metabolic intermediate complex (P-450-MI) with the metabolic intermediate (MI) of these analogs and P-450 may be the main reason they are capable of inhibiting P-450.