In Vitro and in Silico Antibacterial Activity of 1.5-BIS (3’-Ethoxy-4’-Hydroxyphenyl)-1-4-Pentadiene-3-One

Abstract

Objective: The main objective of this research were screened in vitro and in silico of 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one as potential antibacterial agents. Methods:The in vitro antibacterial study was carried against Staphylococcus aureus, Staphylococcus epidermidis (gram positive) and Escherichia coli, Salmonella thypi (gram negative) using broth dilution method to determine Minimum Inhibitory Concentration (MIC), disc diffusion method to determine the diameter of inhibition zone. In silico antibacterial study was carried using computational software Protein-Ligand ANT System (PLANTS), computational docking was carried using receptor with Protein Data Bank (PDB) file 3MZD. The structures were optimized prior docking using YASARA, and MarvinSketch. The results of antibacterial testing were compared to two positive control drugs i. e amoxicillin and cefadroxil. Results:In vitro evaluation showed that 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one has a better antibacterial activity than amoxicillin and cefadroxil with a Minimum Inhibitory Concentration (MIC) of 0.15 ppm and diameter of inhibition zone of 11.27±0.31, 11.35±0.39, 11.25±0.33, and 11.05±0.45 mm in Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, and Salmonella thypi, respectively. These results in line with in silico evaluation that showed 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one has more negative docking score than amoxicillin, cefadroxil, and cloxacillin acyl as a native ligand on the 3MZD receptor. Conclusion:This results obtained in this research work were 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one compound potential as an antibacterial agent.

Antibacterial Activity of Akar Kuning (Arcangelisia Flava) Secondary Metabolites: Molecular Docking Approach

“…Amino acid residues are another important parameter that must be considered, especially because of the high degree of uncertainty in molecular docking [24]. No matter, how large the ΔG difference between the test and comparative ligand docking results, if the amino acids that interact with the test ligand differ greatly from the comparative ligand, it is likely that the interaction will also be different [32]. Hence, it is wise to consider how the degree of similarity between amino acid residues from test ligands and comparative ligands to determine ligands with the highest affinity [33].…”

Formulasi dan Evaluasi Larutan Pencuci Mulut dengan Bahan Antimikroba Senyawa 1,5-Bis (3’-Etoksi-4’-Hidroksifenil)-1,4-Pentadien-3-on

“…Nilai tersebut juga lebih rendah dari nilai ChemPLP amoxicillin dan sefadroksil (-87,5589 dan -85,4997). Uji secara in vitro menunjukkan bahwa senyawa EHP memiliki potensi sebagai antibakteri yang lebih baik dibandingkan dengan antibiotik amoxicillin dan sefadroksil dengan nilai konsentrasi hambat minimum (KHM) 0,15 bpj dan diameter daerah hambat (DDH) 11 mm pada bakteri gram positif maupun gram negatif (3) .…”

In Silico Molecular Modeling and Docking of Apigenin Against the Lung Cancer Cell Proteins

“…The 3D model of cellular tumor antigen p53 was performed for molecular docking with the 3D structure of apigenin using BSP-Slim server [23]. The top-ranked conformation with the lowest binding energy was selected [24]. The same docking simulation approach was performed with the other two protein molecules.…”