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. 2022 Jul 14;27(14):4505. doi: 10.3390/molecules27144505

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© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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In silico alanine-scanning mutagenesis. Binding energy change values (ΔΔG = ΔG wild-type—ΔG Ala) obtained from the computational analysis of the K_Ca1.1 channel in a complex with biochanin A, pinocembrin, and sativanone. ΔΔG values (kcal/mol) and the alanine-scanning mutagenesis of K_Ca1.1 channel-binding residues (involved in hydrogen bonds) in complex with biochanin A, pinocembrin, and sativanone are reported on the x- and y-axis, respectively. Negative ΔΔG values indicate an unfavourable substitution for alanine in the relevant position.