Table 7.

The binding affinity for compounds 4a–z and QZ59-RRR in (kcal/mol) against P-gp.

	ΔG	rmsd	H.B.	Int.	E_ele		ΔG	rmsd	H.B.	Int.	E_ele
4a	−9.032	1.087	−23.942	−20.046	−9.396	4n	−10.287	2.627	−40.442	−20.503	−9.315
4b	−11.056	1.187	−19.279	−24.376	−10.742	4o	−8.712	1.602	−29.282	−18.190	−9.297
4c	−11.090	0.725	−29.261	−23.533	−9.599	4p	−10.227	2.502	−30.100	−17.257	−9.302
4d	−11.313	1.462	4.162	−24.106	−9.757	4q	−11.147	1.163	4.366	−18.866	−9.821
4e	−8.489	1.769	−21.211	−17.199	−10.033	4r	−8.697	2.367	−45.575	−19.625	−9.838
4f	−9.150	2.239	−26.141	−17.131	−9.178	4s	−10.943	1.541	−23.512	−20.074	−9.571
4g	−8.288	1.055	−16.842	−16.464	−9.755	4t	−10.616	1.408	−31.202	−22.709	−10.503
4h	−7.997	3.358	−26.703	−15.968	−9.284	4u	−10.347	2.552	−28.926	−16.892	−8.573
4i	−8.408	2.069	−17.976	−19.505	−10.067	4v	−9.002	1.733	−42.449	−19.098	−8.492
4j	−10.111	1.580	−28.479	−18.606	−9.498	4w	−11.011	2.460	−33.716	−14.732	−8.412
4k	−10.796	2.390	−37.913	−16.912	−9.138	4x	−8.590	1.413	−23.069	−23.269	−9.656
4l	−10.397	1.068	−23.996	−21.129	−9.055	4y	−10.619	1.856	−1.805	−23.168	−9.866
4m	−10.699	2.583	−19.317	−19.348	−9.643	4z	−9.652	2.332	−27.569	−15.237	−8.609
Dox.	−7.448	1.559	131.239	−15.918	−10.203	QZ59	−8.373	1.768	89.393	−27.475	−8.461

Dox.: Doxorubicin, a reference molecule and QZ59: reference inhibitor for P-glycoprotein.