In silico design of novel and highly selective lysine-specific histone demethylase inhibitors

Erman, Burak; AKDOĞAN, Ebru Demet; Yelekci, Kemal

In silico design of novel and highly selective lysine-specific histone demethylase inhibitors

Ebru Demet AKDOĞAN, (Kadir Has Üniversitesi, Bilgi Teknolojileri Bölümü, İstanbul, Türkiye)

Burak ERMAN, (Koç Üniversitesi, Kimya ve Biyoloji Mühendisliği Bölümü, İstanbul, Türkiye)

Kemal YELEKÇİ (Kadir Has Üniversitesi, Bilgi Teknolojileri Bölümü, İstanbul, Türkiye)

Turkish Journal of Chemistry

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Yıl: 2011 Cilt: 35 Sayı: 4 Sayfa Aralığı: 523 - 542 Metin Dili: İngilizce İndeks Tarihi: 29-07-2022

In silico design of novel and highly selective lysine-specific histone demethylase inhibitors

Öz:

Histone lysine-specific demethylase (LSD1) is involved in a wide range of epigenetic processes and plays important roles in gene silencing, DNA transcription, DNA replication, DNA repair, and heterochromatin formation. Its active site shows a resemblance to those of 2 homologous enzymes, monamine oxidase A and B (MAO-A and MAO-B.) In the present work, starting from suitable scaffolds and generating thousands of structures from them, 10 potential inhibitors were obtained with structural and physicochemical properties selectively suitable for inhibiting LSD1. iLib Diverse software was used to generate the diverse structures and 3 docking tools, CDOCKER, GOLD, and AutoDock, were used to find the most probable potential inhibitor based on its binding affinity. The dispositions of the candidate molecules within the organism were checked by ADMET PSA 2D (polar surface area) versus ADMET AlogP98 (the logarithm of the partition coefficient between n-octanol and water), and their suitability is discussed. The LSD1 inhibition activities of the candidates were compared with the properties of trans-2-phenylcyclopropylamine (tranylcypromine) and 2-(4-methoxy-phenyl) cyclopropylamine, which are the 2 known inhibitors of LSD1.

Anahtar Kelime:

Konular: Mühendislik, Kimya

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	AKDOĞAN E, Erman B, Yelekci K (2011). In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. , 523 - 542.
Chicago	AKDOĞAN Ebru Demet,Erman Burak,Yelekci Kemal In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. (2011): 523 - 542.
MLA	AKDOĞAN Ebru Demet,Erman Burak,Yelekci Kemal In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. , 2011, ss.523 - 542.
AMA	AKDOĞAN E,Erman B,Yelekci K In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. . 2011; 523 - 542.
Vancouver	AKDOĞAN E,Erman B,Yelekci K In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. . 2011; 523 - 542.
IEEE	AKDOĞAN E,Erman B,Yelekci K "In silico design of novel and highly selective lysine-specific histone demethylase inhibitors." , ss.523 - 542, 2011.
ISNAD	AKDOĞAN, Ebru Demet vd. "In silico design of novel and highly selective lysine-specific histone demethylase inhibitors". (2011), 523-542.

APA	AKDOĞAN E, Erman B, Yelekci K (2011). In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. Turkish Journal of Chemistry, 35(4), 523 - 542.
Chicago	AKDOĞAN Ebru Demet,Erman Burak,Yelekci Kemal In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. Turkish Journal of Chemistry 35, no.4 (2011): 523 - 542.
MLA	AKDOĞAN Ebru Demet,Erman Burak,Yelekci Kemal In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. Turkish Journal of Chemistry, vol.35, no.4, 2011, ss.523 - 542.
AMA	AKDOĞAN E,Erman B,Yelekci K In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. Turkish Journal of Chemistry. 2011; 35(4): 523 - 542.
Vancouver	AKDOĞAN E,Erman B,Yelekci K In silico design of novel and highly selective lysine-specific histone demethylase inhibitors. Turkish Journal of Chemistry. 2011; 35(4): 523 - 542.
IEEE	AKDOĞAN E,Erman B,Yelekci K "In silico design of novel and highly selective lysine-specific histone demethylase inhibitors." Turkish Journal of Chemistry, 35, ss.523 - 542, 2011.
ISNAD	AKDOĞAN, Ebru Demet vd. "In silico design of novel and highly selective lysine-specific histone demethylase inhibitors". Turkish Journal of Chemistry 35/4 (2011), 523-542.