Neni Frimayanti, Neni
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Molecular Docking on Azepine Derivatives as Potential Inhibitors for H1N1-A Computational Approach Frimayanti, Neni; Murdiya, Fri; passarella, rossi
ICON-CSE Vol 1, No 1 (2014)
Publisher : ICON-CSE

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Abstract

Azepine are an important class of organic compounds. They are effective in a wide range of biological activity such as antifeedants, antidepressants, CNS stimulants, calcium channel blocker, antimicrobial and antifungal properties. In our continue efforts to search for a potent inhibitor for H1N1 virus using molecular docking. In this study, 15 azepine (ligands) derivatives were docked to the neuraminidase of A/Breving Mission/1/1918 H1N1 strain in complex with zanamivir (protein). The Cdocker energy was then calculated for these complexes (protein-ligand). Based on the calculation, the lowest Cdocker interaction energy was selected and potential inhibitors can be identified. Compounds MA4, MA7, MA8, MA10, MA11 and MA12 with promising Cdocker energy was expected to be very effective against the neuraminidase H1N1.
STUDY OF MOLECULAR DOCKING OF CHALCONE ANALOQUE COMPOUND AS INHIBITORS FOR LIVER CANCER CELLS HEPG2 Frimayanti, Neni; Mora, Enda; Anugrah, Rizki
Computer Engineering and Applications Journal Vol 7 No 2 (2018)
Publisher : Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (644.903 KB) | DOI: 10.18495/comengapp.v7i2.260

Abstract

Molecular docking study using chalcone analogue compounds with proteins target from modeling crystallographic structure of Tyrosine kinase enzymes with code 1T46 was carried out with the aid of a computer using the AutoDock Vina program. The aim this study to determine the activity of 5 chalcone analogue compounds obtained from previous studies and 3 chalcone analogues which were modified as inhibitors of liver cancer using 5-fluorouracil as a positive control. Based on the docking results, it has been carried out and shown those compounds 1, 2, and 3 have the potential as the active inhibitors againts HepG2 liver cancer with a successive affinity of -10.1 kcal/mol, -9.7 kcal/mol, and - 9.6 kcal/mol, respectively. For the modified chalcone analogue compounds, compound 8 has the best results with an affinity value of -8.3 kcal/mol and this compound also has six amino acid residues which are the same as 5-flourouracyl (i.e. positive control).