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Fig. 6 | BMC Endocrine Disorders

Fig. 6

From: Targeting the inward rectifier potassium channel 5.1 in thyroid cancer: artificial intelligence-facilitated molecular docking for drug discovery

Fig. 6

Virtual screening for ligands against Kir5.1

(A) A schematic of the virtual screening workflow. (B) Predicted crystal structure of Kir5.1. Model confidence indicates the degree of similarity with the true structure. (C) Visualization of the target docking position and size of Kir5.1 (inside the box), processed by Autodock Vina. (D) Diagram of interaction position between docking compound and Kir5.1. Structure domain in purple is the box section of Kir5.1 in (C). Indigo structure is the screened compound. (E) Docking poses of the leading 10 candidate compounds. Yellow dotted lines represent hydrogen bonds. Indigo structures are the candidate compounds. Green structures are hydrogen-bonded amino acids of Kir5.1. Kir5.1: protein encoded by KCNJ16.

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BMC Endocrine Disorders

ISSN: 1472-6823

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