Moreover, best active compounds of the series, 7k and 7m inhibited the activity of RT with IC50 values 14.18 and 12.26 μM respectively.
The best active compounds will be optimized further and used to develop potential drugs to control excessive steroid formation.
Docking analysis of the best active compounds in the active site of 2XCT revealed that the hydrogen bond, π π stacking, π cation and metal co-ordination interactions are important for the activity of these compounds.
Allicin (diallyl thiosulfinate, Figure 1a) is the best-known active compound of freshly crushed garlic extract, and is known to possess a vast variety of biological effects: antimicrobial, anti-inflammatory, antithrombotic, anticancer, and antiatherosclerotic activities (Stoll and Seeback 1951; Block 1985; Tsai et al. 1985; Agarwal 1996; Ankri and Mirelman 1999; Siegel et al. 1999).
The chemical structures and growth-inhibitory IC50 values of the best seven active compounds against H460, A549, HepG2, and MCF-7 cells were shown in Figure 1B and 1C.
Heat maps for the corresponding matrixes are displayed in Figure 2. Careful analysis of the contacts revealed that clustering of the best leaf active compounds for the group 1 and progesterone receptor datasets is governed by the presence of selective contacts.
It should be noted, that though each score is represented in a separate image for simplicity in viewing, the best criteria for an active compound is that BOTH the DS and eM scoring thresholds be met (DS ≤ −7 kcal/mol and eM ≤ −50 kcal/mol, respectively) [69 71].
One of the main goals of this procedure was to probe different types of contacts to find the types of contacts that yielded the best clustering of active compounds.
When incorporating the similarity to a known active compound criterion the best library is Chembridge's DIVERSet™-EXP followed by Asinex's platinum collection and when adding the distance from an in-house compounds collection the best libraries is still Chembridge's DIVERSet™-EXP followed by Enamine's Drug-like set.
The best-known example of a developmentally active compound is the synthetic estrogen DES, which was prescribed from the 1940s until the 1970s to prevent miscarriages.
