IN SILICO AND IN VITRO ASSAY OF HGV ANALOGUE AS ANTIBACTERIAL

Bambang Wijianto; RITMALENI .; HARI PURNOMO; ARIEF NURROCHMAD

doi:10.22159/ijpps.2019v11i3.30581

Authors

Bambang Wijianto Faculty of Pharmacy, Universitas Gadjah Mada Yogyakarta 55281 and University of Tanjungpura, Pontianak, Indonesia
RITMALENI . Faculty of Pharmacy, Universitas Gadjah Mada Yogyakarta 55281 and University of Tanjungpura, Pontianak, Indonesia
HARI PURNOMO Faculty of Pharmacy, Universitas Gadjah Mada Yogyakarta 55281 and University of Tanjungpura, Pontianak, Indonesia
ARIEF NURROCHMAD Faculty of Pharmacy, Universitas Gadjah Mada Yogyakarta 55281 and University of Tanjungpura, Pontianak, Indonesia

DOI:

https://doi.org/10.22159/ijpps.2019v11i3.30581

Keywords:

In silico, In vitro,, 2,6-bis((E)-3,5-dibromo-4-hydroxybenzylidene)cyclohexan-1-one, Antibacterial

Abstract

Objective: The objective of this research was to design a new analogue compound, hexagamavunon (HGV).

Methods: New design of analogue compound, HGV, was performed by QSAR study using BuildQSAR program. In this QSAR study, parameterized model (PM3) method using the Polak-Ribière algorithm was applied to calculate the optimal geometric structures of the used compounds. The new analogue compound, HGV had been synthesized using aldol condensation reaction. The assay of antibacterial activities was performed using the dilution method. Molecular operating environment (MOE) program was used for protocol docking.

Results: The results of QSAR study reveal the good relationship of antibacterial activities. The in vitro antibacterial activities of 2,6-bis((E)-3,5-dibromo-4-hydroxybenzylidene) cyclohexan-1-one (A113) indicates the good potential to against S. aureus, B. subtilis and E. coli with IC₅₀ 27.3 μg/ml, 30.9 μg/ml, 32 μg/ml respectively. This is in accordance with the in silico evaluation showing that 2,6-bis((E)-3,5-dibromo-4-hydroxybenzylidene) cyclohexan-1-one has lower docking score than both amoxicillin and cefoxitin do as the native ligand of receptor 3MZE.

Conclusion: Based on in silico and in vitro assay, 2,6-bis((E)-3,5-dibromo-4-hydroxybenzylidene) cyclohexan-1-one (A113) has good antibacterial activities against S. aureus, B. subtilis, and E. coli.

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Author Biography

Bambang Wijianto, Faculty of Pharmacy, Universitas Gadjah Mada Yogyakarta 55281 and University of Tanjungpura, Pontianak, Indonesia

I am a lecturer in Pharmacy Chemistry Department of Medical faculty of Tanjungpura University

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