搜索以吲哚和乙炔核心构成的非蛋白蛋白酶抑制剂。

Departament de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Ciudad de México C.P. 09340, Mexico.

Laboratory de Investigación en Inmunoquímica, Unidad de Investigación en Inmunología Proteómica, Hospital Infantil de México Federico Gómez, Calle Dr. Márquez Nº 162, Col. Doctores, Delegación Cuauhtémoc, Ciudad de México C.P. 06720, Mexico.

Molecules. 2021 Jun 23;26(13):3817. doi: 10.3390/molecules26133817.

A possible inhibitor of proteases, which contains an indole core and an aromatic polar acetylene, was designed and synthesized. This indole derivative has a molecular architecture kindred to biologically relevant species and was obtained through five synthetic steps with an overall yield of 37% from the 2,2'-(phenylazanediyl)di(ethan-1-ol). The indole derivative was evaluated through docking assays using the main protease (SARS-CoV-2-M) as a molecular target, which plays a key role in the replication process of this virus. Additionally, the indole derivative was evaluated as an inhibitor of the enzyme kallikrein 5 (KLK5), which is a serine protease that can be considered as an anticancer drug target.

设计并合成了一种可能的蛋白酶抑制剂，它含有一个吲哚核心和一个芳香极性炔。这个吲哚衍生物具有与生物相关物种相似的分子结构，是通过五步合成得到的，总产率为 37%，原料为 2,2'-(苯并二氮杂基)二(乙醇)。该吲哚衍生物通过对接试验进行评估，以主要蛋白酶（SARS-CoV-2-M）作为分子靶标，该靶标在该病毒的复制过程中起着关键作用。此外，该吲哚衍生物还被评估为激肽释放酶 5（KLK5）的抑制剂，KLK5 是一种丝氨酸蛋白酶，可以被认为是一种抗癌药物靶标。