Intermolecular insights into allosteric inhibition of histone lysine-specific demethylase 1

• Published in: Biochimica et biophysica acta. General subjects Vol. 1865; no. 11; p. 129990
• Main Authors: Zhang, Xiangyu, Sun, Yixiang, Zhang, Ziheng, Wang, Hanxun, Wang, Jian, Zhao, Dongmei
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2021
• Subjects: Allosteric inhibitor; chlorine; drugs; geometry; Hirshfeld surface; histones; ligands; LSD1; MD simulations; molecular dynamics; pharmacology; QM/MM; quantum mechanics; surface area; LSD1/ KDM1A; SPC; HOMO; LUMO; SPE; HS; DFT; NPT; LSD2; LSD1; MD; MD simulations; SWIRM; ASM; QM; SP; AOL; Hirshfeld surface; PSA; MM; KMTs; FAD; RMSF; QM/MM; RMSD; MAO-B; Allosteric inhibitor; LBFGS; MAO-A; SASA; KDMs

Histone lysine-specific demethylase 1 (LSD1) has become a potential anticancer target for the novel drug discovery. Recent reports have shown that SP2509 and its derivatives strongly inhibit LSD1 as allosteric inhibitors. However, the binding mechanism of these allosteric inhibitors in the allosteri...