Pharmacophore modeling and 3D-QSAR study of indole and isatin derivatives as antiamyloidogenic agents targeting Alzheimer’s disease was written by Purgatorio, Rosa;Gambacorta, Nicola;Catto, Marco;de Candia, Modesto;Pisani, Leonardo;Espargaro, Alba;Sabate, Raimon;Cellamare, Saverio;Nicolotti, Orazio;Altomare, Cosimo D.. And the article was included in Molecules in 2020.Formula: C10H9NO2 This article mentions the following:
Thirty-six novel indole-containing compounds, mainly 3-(2-phenylhydrazono) isatins and structurally related 1H-indole-3-carbaldehyde derivatives, were synthesized and assayed as inhibitors of beta amyloid (A尾) aggregation, a hallmark of pathophysiol. of Alzheimer’s disease. The newly synthesized mols. spanned their IC50 values from sub- to two-digit micromolar range, bearing further information into structure-activity relationships. Some of the new compounds showed interesting multitarget activity, by inhibiting monoamine oxidases A and B. A cell-based assay in tau overexpressing bacterial cells disclosed a promising addnl. activity. The accumulated data of either about ninety published and thirty-six newly synthesized mols. were used to generate a pharmacophore hypothesis of antiamyloidogenic activity exerted in a wide range of potencies, satisfactorily discriminating the ‘active’ compounds from the ‘inactive’ (poorly active) ones. An atom-based 3D-QSAR model was also derived for about 80% of ‘active’ compounds, i.e., those achieving finite IC50 values lower than 100渭M. The 3D-QSAR model (encompassing 4 PLS factors), featuring acceptable predictive statistics either in the training set (n = 45, q2 = 0.596) and in the external test set (n = 14, r2ext = 0.695), usefully complemented the pharmacophore model by identifying the physicochem. features mainly correlated with the A尾 anti-aggregating potency of the indole and isatin derivatives studied herein. In the experiment, the researchers used many compounds, for example, 5-Methoxy-1H-indole-3-carbaldehyde (cas: 10601-19-1Formula: C10H9NO2).
5-Methoxy-1H-indole-3-carbaldehyde (cas: 10601-19-1) belongs to indole derivatives. In addition to tryptophan, indigo, and indoleacetic acid, numerous compounds obtainable from plant or animal sources contain the indole molecular structure. In addition to indole, the strain-release chemistry worked for numerous substrates including amines, alcohols, thiols, carboxylic acids, imidazoles, and pyrazoles.Formula: C10H9NO2
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Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles