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. 2022 Jan 19;9:808556. doi: 10.3389/fchem.2021.808556

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Copyright © 2022 Malik, Alsantali, Jamal, Seddigi, Morad, Alsharif, Hussein, Jassas, Al-Rooqi, Abduljaleel, Babalgith, Altass, Moussa and Ahmed.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) HB plots showing hydrogen bonding interaction of different ligands 4e (290:LYS, 305:GLU, 308:VAL, 378:PHE, and 400:ASP), 4f (275:VAL, 290:LYS, 292:LEU, 298:GLU, 301:GLU, 302:PHE, 305:GLU, 400: ASP, 401:PHE) and control, nilotinib (275:VAL, 290:LYS, 292:LEU, 298:GLU, 301:GLU, 302:PHE, 305:GLU, 400:ASP, and 401:PHE) with common interactive residues shown in red. (B) Overview of the 2D interactions of ABL1 kinase with ligands 4e, 4f, and nilotinib. (C) 3D molecular interactions of different ligands 4e, 4f, and control interacting with TYL kinase (5MO4) in the binding pocket.