Tin (IV) chloride catalyzed one‐pot synthesis, characterization, and docking studies of 4‐aminoquinoline derivatives as Myt1 inhibitors

Abstract

An efficient and practical method for the series of 4‐aminoquinoline derivatives has been developed via Tin (lV) chloride catalyzed cascade cyclization from 2‐aminobenzonitrile and different acetophenones. These novel chemical entities were characterized by their 1HNMR, 13CNMR spectra and high‐resolution mass spectrometer (HRMS) with their docking studies were performed to identify potential inhibitors of Myt1kinase protein. The synthesized analogs 3a–3l were docked with Myt1 kinase protein. Among these 3c, 3f, and 3g were showing promising Glide score, prime‐MMGBSA and ADME properties similar to Neratinib, Pelitinib cancer inhibiting drugs of Myt1 kinase protein. The amino acid ASP251of Myt1 kinase protein was consistently binding to novel chemical entities and existing drugs, indicating that the amino acid is crucial and responsible for its inhibition. Docking studies revealed that the compounds 3c, 3f, and 3g indicates that they can act as strong inhibitors of Myt1 kinase protein as that of comparable existing drugs Neratinib, Pelitinib.

Identification of Novel Thiazolidinedione Based Pancreatic Lipase Inhibitors for the Management of Obesity Using In Silico Approach

“…In equation ( 1), ΔG Bind denotes the binding free energy, G complex indicates the free energy of the complex, G protein and G Ligand represents the free energy of the protein and ligand respectively. [54,55]…”