Research Article
Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer
Table 1
H-bond occupancy for key residues of Smo protein with top three candidates and LY2940680 overall 5000 ps of molecular dynamics simulation.
| | Name | H-bond interaction | Occupancy |
| | LY2940680 | Asn219:HD22/O3 | 96% | | Tyr394:HH/N27 | 80% | | Tyr394:HH/N30 | 80% | | Arg400:HH22/N27 | 61% | | Arg400:HH22/N30 | 33% |
| | Precatorine | Asn219:HD22/O8 | 52% | | Asn219:HD22/O16 | 29% | | Asn219:HD22/O20 | 18% | | Asp384:OD1/H29 | 46% | | Lys395:HZ3/O18 | 55% | | Lys395:HZ3/O19 | 57% |
| | Labiatic acid | Tyr207:HH/O21 | 7% | | Tyr207:HH/O23 | 23% | | Tyr207:HH/O26 | 80% | | Asn219:HD22/O24 | 17% | | Asp384:OD1/H40 | 65% | | Asp384:OD2/H40 | 66% | | Lys395:O/H30 | 9% | | Lys395:O/H39 | 57% | | Lys395:HZ3/O23 | 9% | | Lys395:HZ3/O26 | 24% | | Glu518:OE1/H41 | 5% | | Glu518:OE2/H41 | 40% |
| | Top 3 | Tyr207:HH/O8 | 34% | | Tyr207:HH/O10 | 43% | | Tyr207:HH/O11 | 8% | | Tyr394:HH/O29 | 2% | | Tyr394:HH/O31 | 73% | | Lys395:HZ3/O8 | 10% | | Lys395:HZ3/O10 | 23% | | Lys395:HZ3/O11 | 27% | | Arg400:HH12/O32 | 14% | | Arg400:HH22/O31 | 14% | | Arg400:HH22/O32 | 18% | | Arg485:HH22/O11 | 2% | | Arg485:HE/O8 | 48% | | Arg485:HE/O10 | 10% | | Arg485:HE/O11 | 25% |
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H-bond occupancy cutoff: 0.3 nm.
Top 3: 2,2′-[benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid).
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