1st International Conference on Chemo and BioInformatics, ICCBIKG  2021, (423-426)

AUTHOR(S) / АУТОР(И): Jelena R. Đorović Jovanović, Dušan S. Dimić, Marijana S. Stanojević Pirković, Svetlana R. Jeremić, Dejan A. Milenković


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DOI: 10.46793/ICCBI21.423DJ


The molecular docking study was performed with aim to examine the inhibitory potency of two selected cyclohexadiene derivatives (cis-(1S)-3-Fluoro-3,5-cyclohexadiene-1,2-diol (1), and 1,1′-(3,5-Cyclohexadiene-1,3-diyl)dibenzene (2)). The inhibitory potency of compounds 1 and 2 was investigated toward Urokinase Type Plasminogen Activator (uPa). For this purpose AutoDock 4.0 software was used. The thermodynamic parameters achieved from molecular docking simulations, free energy of binding (ΔGbind) and inhibition constant (Ki), are analyzed and discussed. The compound 2 shows better inhibitory potency through uPa, than compound 1.


molecular docking, cyclohexadiene derivatives


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