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. 2022 Mar 1;12:3384. doi: 10.1038/s41598-022-07247-8

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Drug candidates with nitro-hydroxy and two hydroxy substituted phenylamide moiety. (A) Cell viability (MTT assay) following exposure to modified variants of HR48 with one hydroxy and one nitro group or with two hydroxy groups in the phenylamide moiety (25 μM, for 72 h). (B) CV cell viability (% of control) mean ± SD at 25 μM; ClogP calculated partitioning; HBD hydrogen bond donor at pH 7; HBA hydrogen bond acceptor at pH 7; logBB calculated blood–brain partition; PSA polar surface area (Å²); MPA minimal projection area (Å²); logS aqueous solubility (mg/mL); MPO Central nervous system multiparameter optimization (CNS MPO). (C) Electrostatic potential map for H56-HR59. (D) Computed LUMO + 1 orbitals contribution with their energies. (E) Computed LUMO orbitals contribution with their energies. (F) Computed HOMO orbitals contribution with their energies generated by semi-empirical method PM3 as implemented in Spartan ’18 version 1.1.0.