An efficient virtual and rational drug design method is presented. It combines virtual bioactive compound generation with 3D-QSAR model and docking. Using this method, it is possible to generate a lot of highly diverse molecules and find virtual active lead compounds. The method was validated by the study of a set of anti-tumor drugs. With the constraints of pharmacophore obtained by DISCO implemented in SYBYL 6.8, 97 virtual bioactive compounds were generated, and their anti-tumor activities were predicted by CoMFA. Eight structures with high activity were selected and screened by the 3D-QSAR model. The most active generated structure was further investigated by modifying its structure in order to increase the activity. A comparative docking study with telomeric receptor was carried out, and the results showed that the generated structures could form more stable complexes with receptor than the reference compound selected from experimental data. This investigation showed that the proposed method was a feasible way for rational drug design with high screening efficiency.
ABSTRACT. Bretschneidera sinensis is an endangered species that is mainly distributed in South China. As a tertiary relict and the single species in the Bretschneideraceae family, it has a high conservation value. To investigate the influence of human disturbance on its mating system, 63 new microsatellites were developed using restriction-site-associated DNA sequencing and their polymorphisms were tested on 30 samples from one population. Among the 63 microsatellites, the number of alleles per locus ranged from 2 to 16. The observed and expected heterozygosities ranged from 0.133 to 0.967 and from 0.127 to 0.912, respectively. These microsatellites may be used for studying the mating system of B. sinensis as well as the within-population hereditary structure.
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