Table 1 Docking scores of standards and naturally occurring flavonoids with 3ERT and 1GWR along with the interacting residues of 3ERT and 1GWR.
S.No | Compound | 3ERT (DS) | 1GWR (DS) | 3ERT (Res) | 1GWR (Res) |
|---|---|---|---|---|---|
1 | TM | −10.468 | −10.254 | Thr347, Asp351, Glu353, Arg394, Trp383 | Thr347, Glu353, Arg394, |
2 | E2 | −9.872 | −11.292 | Ala350, Glu353, Arg394, Gly420, Met421 | Glu353, Arg394, Phe404, Hie524, |
3 | OHT | −12.149 | DNB | Asn348, Asp351, Glu353, Arg394, Leu428 | DNB |
4 | RAL | −12.786 | DNB | Thr347, Asp351, Glu351, Arg394, Trp383 | DNB |
5 | ICI182,780 | −9.876 | DNB | Leu346, Thr347, Asp351, Glu353, Met388 | DNB |
6 | GW5638 | −9.170 | −9.210 | Arg394, Leu387, Leu 428, Gly 390 Met 421 | Arg394, Leu387, Leu 428, Gly 390, Met 421 |
7 | Gw7604 | −10.486 | DNB | Glu353, Arg 394 | DNB |
8 | Quercetin | −9.347 | −10.136 | Glu353, Leu391, Arg394, Thr347 | Glu353, Arg394, Phe404, Met421, Hie424 |
9 | Hesperidin | −10.82 | DNB | Thr347, Leu384, Met343, Val534, Leu536, Cys530 | DNB |
10 | Naringin | −11.18 | DNB | Met343, As351, Leu387, Leu521. Leu536 | DNB |
11 | Genistein | −8.180 | −9.062 | Leu387, Glu353, Arg394, | Leu346, Leu387, Glu353, Arg394, Phe404, Gly521, Hie524 |
12 | Luteolin | −7.340 | −8.594 | Thr347, Asp351 | Leu387, Glu353, Arg394, Phe404, Ile424, Hie524 |
13 | Galangin | −7.668 | −8.091 | Glu353, Arg394 | Leu346, Phe404, Gly521, Hie524 |
14 | Baicalein | −11.147 | −9.907 | Leu346, Glu353, Arg394, Gly521 | Leu346, Glu353, Met388, Arg394, Phe404, Gly521, Hie524 |
15 | Epicatechin | −7.548 | −7.847 | Glu353, Arg394 | Glu 353, Leu387, Phe404, Gly521 |
16 | Myricetin | −9.498 | −9.9 77 | Thr347, Asp351, Glu353, Arg394 | Leu346, Leu387, Glu353, Arg394, Phe404, Hie524 |
17 | Kaempferol | −9.867 | −9.252 | Asp351 | Glu353, Arg394, Phe404, Hie524 |
