Acoplamiento molecular de derivados de la 6-(piridin)-7H-indeno[2,1-c]quinolina como inhibidores de la Topoisomerasa 1 y PARP 1
DOI:
https://doi.org/10.24054/bistua.v20i2.1434Keywords:
Molecular docking, Topoisomerase 1, PARP 1, Ligand-Protein interaction, Indeno[2,1-c]quinolinesAbstract
A variety of compounds from 7H-indeno[2,1-c]quinoline derivatives have been reported to possess substantial anticancer properties. However, their modes of action have not been clearly defined. Selected thirty 6-(pyridin)-7H-indeno[2,1-c]quinoline derivatives that exhibit anticancer activity were subjected to docking simulations using AutoDock Vina. To preliminarily investigate the potential molecular targets and to confirm the experimental activity testing for these anticancer compounds, the docking was performed using two enzymes involved with cell cycle, and DNA replication, i.e., topoisomerase and 1 and PARP 1 (Poly [ADP-ribose] polymerase 1). The docking results revealed that 6-(pyridin-4-yl)-7H-indeno[2,1-c]quinoline-2-carboxamide 1j exhibited better binding interaction to (Poly [ADP-ribose] polymerase 1) than the known D7N co-cristalized inhibitor. By other hand 2-fluoro-6-(pyridin-2-yl)-7H-indeno[2,1-c]quinoline 3e was best bound to DNA topoisomerase 1. The obtained results are useful to understand the structural features required to enhance the inhibitory activities.
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