Table 1 Interaction parameters of indole based iodine-fluorine aromatic compounds with GluCl in frozen state where no flexibility was given to receptor.
From: Nematicidal and insecticidal activities of halogenated indoles
S. No | Compound | Structure | Purity (%) | PubChem ID | GScore (kcal/moL) | ΔGbinding (kcal/moL) | H- Bond (s) | Key residue (s) |
|---|---|---|---|---|---|---|---|---|
1 | 5-Fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine |
| 98% | 24229278 | −6.055 | −30.072 | 2 | Gln 219 (2) |
2 | 1-(4-Iodophenyl)ethanone |
| 98% | 72869 | −5.832 | −28.252 | 1 | Gln219 |
3 | 2-Iodobenzohydrazide |
| 95% | 615675 | −5.53 | −35.693 | 3 | Ser260 Asn264 Asp277 |
4 | 4-iodobenzaldehyde |
| 95% | 96657 | −5.506 | −26.713 | 1 | Gln219 |
5 | Ethyl 6-iodo-4-oxo-chromene-2-carboxylate |
| 95% | 2775235 | −5.441 | −44.698 | 1 | Thr257 |
6 | 4-Fluoro-2-iodo-benzoic acid |
| 98% | 12520164 | −5.431 | −26.412 | 1 | Gln219 |
7 | 6-Iodoindoline |
| 98% | 11615696 | −5.333 | −26.997 | 1 | Leu 218 |
8 | 2-Fluoro-6-iodo-benzoic acid |
| 98% | 2733302 | −5.323 | −25.305 | 1 | Gln219 |
9 | 2-Hydroxy-5-iodo-benzaldehyde |
| 98% | 252612 | −5.375 | −31.367 | 1 | Gln219 |
10 | 3-Fluoro-4-(trifluoromethoxy)aniline |
| 98% | 19436618 | −5.217 | −29.975 | 1 | Ser260 |
11 | Fmoc-4-iodo-L-phenylalanine |
| 96% | 2761479 | −6.486 | −67.489 | 2 | Leu218, Gln219 |
12 | 7-Fluoro-5-iodoindole |
| 97% | 66802338 | −5.156 | −25.475 | 1 | Ser 260 |
13 | 7-Fluoro-5-iodoindole-3-carboxyaldehyde |
| 97% | 97046892 | −5.051 | −19.412 | 1 | Ser260 |
14 | 1-BOC-5-iodoindole |
| 97% | 16125958 | −4.681 | −31.368 | 1 | Ser260 |
15 | 5-Iodindolin-2-one |
| 98% | 9838045 | −4.380 | −28.454 | — | — |
16 | Iodobenzene |
| 98% | 24896121 | −2.994 | −20.412 | — | — |
