MOLECULAR DOCKING ANALYSES OF SOME CYCLOHEXADIENE DERIVATIVES

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

E-ADRESS / Е-АДРЕСА: jelena.djorovic@uni.kg.ac.rs, dejanm@uni.kg.ac.rs, ddimic@ffh.bg.ac.rs, marijanas14@gmail.com, sjeremic@np.ac.rs

Download Full Pdf   

DOI: 10.46793/ICCBI21.423DJ

ABSTRACT / САЖЕТАК:

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.

KEY WORDS / КЉУЧНЕ РЕЧИ:

molecular docking, cyclohexadiene derivatives

REFERENCES / ЛИТЕРАТУРА:

  • C. González-Galán, A. Luna-Triguero, J.M. Vicent-Luna, A.P. Zaderenko, A. Sławek, R. Sánchez-de-Armas, S. Calero, Exploiting the π-bonding for the separation of benzene and cyclohexane in zeolites, Chem. Eng. J. 398 (2020) 125678.
  • X. Zhang, Y. Nie, Y. Yuan, F. Lu, Z. Geng, Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+, Comput. Theor. Chem. 1184 (2020) 112820.
  • D. Ramarajan, K. Tamilarasan, Ž. Milanović, D. Milenković, Z. Marković, S. Sudha, E. Kavitha, Vibrational spectroscopic studies (FTIR and FT-Raman) and molecular dynamics analysis of industry inspired 3-amino-4-hydroxybenzene sulfonic acid, J. Mol. Struct. 1205 (2020) 127579.
  • G. M. Morris, R. Huey, W. Lindstrom, M. F. Sanner, R. K. Belew, D. S. Goodsell and A.
  • L. Olson, AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility, J. Comput. Chem, 30 (2009) 2785-2791.
  • Biovia, D. S. Discovery studio modeling environment,
  • S. Ossowski, H. Russo-Payne, E.L. Wilson, Inhibition of Urokinase-type Plasminogen Activator by Antibodies: The Effect on Dissemination of a Human Tumor in the Nude Mouse, Cancer Res. 51 (1991) 274-281.
  • E. Ulisse, E. Baldini, S. Sorrenti, M. D’Armiento, The Urokinase Plasminogen Activator System: A Target for Anti-Cancer Therapy, Curr. Cancer Drug Targets. 9 (2009) 32–71.
  • Zeslawska, U. Jacob, A. Schweinitz, G. Coombs, W. Bode, E. Madison, Crystals of urokinase type plasminogen activator complexes reveal the binding mode of peptidomimetic inhibitors, J. Mol. Biol. 328 (2003) 109–118.