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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.
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8b was the best active compound on both HCT116 and HEPG-2 cancer cell lines; its IC50 is 26.5 and 12.3 nM/ml respectively.
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.
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.
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).
It was found that the most active compounds demonstrated the best binding scores in the active site of EGFR, which may clarify their high inhibition profile.
However, analysis of best docked pose of two most active compounds 8h and 8l revealed that their 6,7-dimethoxytetrahydroisoquinoline nucleus form strong hydrophobic interaction with amino acids like Tyr-188, Tyr-181 and Trp-229 (Figs. 5 and 6).
The percentage of the active compounds in the best leaf from all compounds in the leaf was relatively low, between 14.5% to 18.5% for the best contact set.
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