Table 4.
Bond analysis at different timeframes against CviR active site during the 160 ns simulation period.
| Complex | Total number of interactions (distance Å) | Total number of H-bonds (distance Å) | Total No. of other important interactions (distance Å) | Number of conserved H-bond residues at each of the time frame | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 50 ns | 100 ns | 160 ns | 50 ns | 100 ns | 160 ns | 50 ns | 100 ns | 160 ns | ||
| Coniochaetone A | 14 (5.27) | 16 (5.25) | 19 (5.46) | 1 (4.10) | 1 (4.14) | 3 (4.62) | 6 (5.44) | 8 (5.39) | 9 (5.74) | 1 (Ser147) |
| Coniochaetone B | 19 (5.47) | 17 (5.37) | 21 (5.61) | 1 (4.40) | 2 (4.45) | 3 (4.79) | 9 (5.59) | 8 (5.60) | 10 (5.86) | 1 (Thr132) |
| Coniochaetone K | 15 (5.17) | 17 (5.52) | 20 (5.14) | 2 (4.71) | 2 (4.88) | 2 (4.69) | 7 (5.30) | 9 (5.66) | 9 (5.24) | 2 (Asp89, Trp76) |
| Viriditoxin SC-30532 | 20 (5.11) | 19 (5.06) | 18 (5.15) | 2 (3.86) | 1 (3.83) | 3 (4.74) | 9 (5.39) | 11 (5.18) | 9 (5.29) | – |
| Citrinin H1 | 18 (5.11) | 18 (4.76) | 19 (5.12) | 2 (3.74) | 3 (3.77) | 3 (4.74) | 10 (5.39) | 9 (5.09) | 10 (5.24) | 1 (Asn84) |
| (3S)-3,8-Dihydroxy-6,7-dimethyl-alpha-tetralone | 20 (5.07) | 22 (5.33) | 15 (5.31) | – | 2 (4.86) | 1 (5.07) | 11 (5.07) | 16 (5.39) | 7 (5.35) | – |
| Azithromycin | 23 (4.98) | 15 (5.27) | 14 (4.95) | 4 (4.73) | – | 1 (5.04) | 9 (5.09) | 13 (5.27) | 9 (4.94) | – |