Nghiên cứu xây dựng mô hình sàng lọc ảo trên các chất ức chế enzym arginase 1

The increase of arginase 1 (ARG-1) activity leads to a variety of diseases including atherosclerosis, pulmonary hypertension, erectile dysfunction… In this study, in silico approaches namely molecular docking, 2D-QSAR, and binary QSAR were developed for the detection of arginase 1 inhibitors. The molecular docking model has proposed the essentials for ARG-1 inhibitors as well as essential elements in the structure of a potent inhibitor. The study also built a complete 2D-QSAR model and two binary QSAR models from the database. Of which, model A has high accuracy and precision, showing the potential to apply in the virtual screening of substances with arginase 1 inhibitory activity.

Keywords: Arginase 1, in silico, molecular docking, 2D-QSAR, binary QSAR.

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