Year: 2021
Type: article
Abstract: 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.
Authors: Güvenç GÖRGÜLÜ, Bülent DEDE
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W3215530961