MOLECULAR DOCKING STUDIES OF HGV-6 ANALOGUE AS A POTENTIAL PBP-1A INHIBITOR

  • ARIEF KUSUMA WARDANI Faculty of Pharmacy, Gadjah mada University, Sekip Utara, Yogyakarta, 55281, Indonesia
  • RITMALENI Faculty of Pharmacy, Gadjah mada University, Sekip Utara, Yogyakarta, 55281, Indonesia
  • ERNA PRAWITA SETYOWATI Faculty of Pharmacy, Gadjah mada University, Sekip Utara, Yogyakarta, 55281, Indonesia

Abstract

Objective: The sygnificance of this study is to find a new hexagamavunon-6 analogue (HGV-6); 3,5-bis-(4´-chlorobenzylidene)-tetrahydro-4H-thiopyran-4-one (D144); 3,5-bis-(2´,4´-dichlorobenzylidene)-tetrahydro-4H-thiopyran-4-one (D154); 3,5-bis-(3´,5´-dichlor ro-4´-hydroxybenzylidene)-tetrahydro-4H-thiopyran-4-one (D156) as a potential PBP-1A inhibitor.


Methods: Docking method through Molecular Operating Environment (MOE) software was used to design a new HGV-6 analogue and study its interaction with penicillin binding protein (PBP-1a). This docking study used parameterized model 3 (PM3) method through Polak Ribiere algorithm to calculate the optimal structural geometry of the compound. Protein validation was carried out to ensure that the protein was suitable for use.


Results: The results of the docking study show that the docking scores of D144 (-9.7942) and D154 (-10.1961) are higher than D156 (-12.2604), while D156 is lower than HGV-6 (-11.7958). Ampicillin (-13.6496) as a native ligand has the smallest docking score compared to the test compounds.


Conclusion: The results of the docking study show that 3,5-bis-(3,5-dichloro-4-hydroxybenzylidene)-tetrahydro-4H-thiopyran-4-one (D156) has a better potential antibacterial compound than HGV-6.

Keywords: Molecular docking studies, Chemical interaction, 3,5-bis-(3,5-dichloro-4-hydroxyzylidene)-tetrahydro-4H-thiopyran-4-one (D156), antibacterial

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WARDANI, A. K., RITMALENI, and E. P. SETYOWATI. “MOLECULAR DOCKING STUDIES OF HGV-6 ANALOGUE AS A POTENTIAL PBP-1A INHIBITOR”. International Journal of Pharmacy and Pharmaceutical Sciences, Vol. 12, no. 4, Mar. 2020, pp. 32-36, doi:10.22159/ijpps.2020v12i4.36648.
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