In Silico Studies of Two Biphenyl Based Oxime Containing Ligands

Two biphenyl based ligands were tested for their molecular docking, ADME and toxicity properties in silico. Molecular docking studies performed with two factors (VEGFR-2 and EGFRK) which are known to be effective in tumor growth. Two ligands were similar in structure except one atom difference betwe...

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Autores principales:	Bülent Dede, Güvenç Görgülü
Formato:	article
Lenguaje:	EN TR
Publicado:	Suleyman Demirel University 2021
Materias:	: in silico study molecular docking admet druglikeness Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/9564289fdf5447c491b34a16d35f52ad
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spelling	oai:doaj.org-article:9564289fdf5447c491b34a16d35f52ad2021-11-26T09:49:19ZIn Silico Studies of Two Biphenyl Based Oxime Containing Ligands1306-757510.29233/sdufeffd.1011356https://doaj.org/article/9564289fdf5447c491b34a16d35f52ad2021-11-01T00:00:00Zhttps://dergipark.org.tr/tr/pub/sdufeffd/issue/65893/1011356https://doaj.org/toc/1306-7575Two biphenyl based ligands were tested for their molecular docking, ADME and toxicity properties in silico. Molecular docking studies performed with two factors (VEGFR-2 and EGFRK) which are known to be effective in tumor growth. Two ligands were similar in structure except one atom difference between ligands which is H and Cl. This small difference made an important impact on the molecular docking energy scores of ligand protein couples. The Cl atom containing ligand-protein complexes showed drastically elevated energy levels which might be due to higher electronegativity of Cl atom. ADME properties of two ligands were also alike except a few parameters as the inhibition of two conjugation enzymes (CYP2C19 ve CYP2C9). The biggest difference shown by the ligands were the elimination of carcinogenicity and mutagenicity of H containing ligand by Cl atom containing ligand. Druglikeness of two biphenyl based oxime containing ligands was also tested and the results of a single atom exchange were evaluated in terms of new drug design and discovery.Bülent DedeGüvenç GörgülüSuleyman Demirel Universityarticle: in silico studymolecular dockingadmetdruglikenessScience (General)Q1-390ENTRSüleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, Vol 16, Iss 2, Pp 500-512 (2021)
institution	DOAJ
collection	DOAJ
language	EN TR
topic	: in silico study molecular docking admet druglikeness Science (General) Q1-390
spellingShingle	: in silico study molecular docking admet druglikeness Science (General) Q1-390 Bülent Dede Güvenç Görgülü In Silico Studies of Two Biphenyl Based Oxime Containing Ligands
description	Two biphenyl based ligands were tested for their molecular docking, ADME and toxicity properties in silico. Molecular docking studies performed with two factors (VEGFR-2 and EGFRK) which are known to be effective in tumor growth. Two ligands were similar in structure except one atom difference between ligands which is H and Cl. This small difference made an important impact on the molecular docking energy scores of ligand protein couples. The Cl atom containing ligand-protein complexes showed drastically elevated energy levels which might be due to higher electronegativity of Cl atom. ADME properties of two ligands were also alike except a few parameters as the inhibition of two conjugation enzymes (CYP2C19 ve CYP2C9). The biggest difference shown by the ligands were the elimination of carcinogenicity and mutagenicity of H containing ligand by Cl atom containing ligand. Druglikeness of two biphenyl based oxime containing ligands was also tested and the results of a single atom exchange were evaluated in terms of new drug design and discovery.
format	article
author	Bülent Dede Güvenç Görgülü
author_facet	Bülent Dede Güvenç Görgülü
author_sort	Bülent Dede
title	In Silico Studies of Two Biphenyl Based Oxime Containing Ligands
title_short	In Silico Studies of Two Biphenyl Based Oxime Containing Ligands
title_full	In Silico Studies of Two Biphenyl Based Oxime Containing Ligands
title_fullStr	In Silico Studies of Two Biphenyl Based Oxime Containing Ligands
title_full_unstemmed	In Silico Studies of Two Biphenyl Based Oxime Containing Ligands
title_sort	in silico studies of two biphenyl based oxime containing ligands
publisher	Suleyman Demirel University
publishDate	2021
url	https://doaj.org/article/9564289fdf5447c491b34a16d35f52ad
work_keys_str_mv	AT bulentdede insilicostudiesoftwobiphenylbasedoximecontainingligands AT guvencgorgulu insilicostudiesoftwobiphenylbasedoximecontainingligands
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In Silico Studies of Two Biphenyl Based Oxime Containing Ligands

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