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Journal : JFIOnline

Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon Yanuar, Arry; Setiajid, Muhammad Aditya; Hayun, .
JFIOnline | Print ISSN 1412-1107 | e-ISSN 2355-696X Vol 7, No 1 (2014)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (559.87 KB)

Abstract

The aims of this research is to observe the inhibition activity of sulfonamides or sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with COX-2. The study of COX-2, binding inhibition and dynamics interaction was done with in silico method by molecular docking with Auto Dock 4.0 and molecular dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3 groups, based on ΔG scores of docking result: very selective group (-10.92 to -11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound (-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82 kcal/mol). Molecular dynamics simulation of 6COX complex with several quinazolinon derivates showed number and stability of hydrogen bond.Keywords : COX-2, anti-inflammatory, molecular docking, molecular dynamics.
SINTESIS ANALOG UK-3A : 6-HIDROKSI-N-FENILNIKOTINAMIDA DAN 6-HIDROKSI-N- FENILPIKOLINAMIDA DAN UJI SITOTOKSISITAS SECARA IN VITRO TERHADAPSEL KANKER MURINE LEUKEMIA P388 Febriyanti, Lilis; Hanafi, Muhammad; Hayun, Hayun
Jurnal Farmasi Indonesia Vol 10, No 1 (2018)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v10i1.583

Abstract

The Novel compound of analog UK-3A defined as HF-1 (6-hydroxy-N-phenylnicotinamide) and HF-2 (6-hydroxy-N-phenylpicolinamide)was successfully synthesized by amidation reaction of aromatic carboxilyc acids and primary amine by adding the activator of DCC (dicyclohexylcarbodiimide), catalyst DMAP (4-dimethyl aminopyridine, and DMSO (dimethyl sulfoxide) as the solvent. Reaction run for 24 hours in 55oC. Result shows yield of HF-1 as much as 52%, and for HF-2 is 16%. The analogue compounds structure of UK-3A were characterized by spectrophotometer FT-IR, LCMS, and NMR. Citotoxicity assay against Murine Leukemia cells of HF-1 and HF-2 by MTT (3-(4,5-dimethylltiazo-2-yl-) 2,5-diphenyltetrazolium bromide) assay. The result of bioassay showed IC50(inhibitory concentration)value 71 µg/mL and 63 µg/mL for HF-1 and HF-2 respectively. It informed that the analogue compounds have lower activity than UK-3A compound which has IC50 value 38 µg/mL.
SINTESIS ANALOG UK-3A : 6-HIDROKSI-N-FENILNIKOTINAMIDA DAN 6-HIDROKSI-N- FENILPIKOLINAMIDA DAN UJI SITOTOKSISITAS SECARA IN VITRO TERHADAPSEL KANKER MURINE LEUKEMIA P388 Febriyanti, Lilis; Hanafi, Muhammad; Hayun, Hayun
Jurnal Farmasi Indonesia Vol 10, No 1 (2018)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1582.11 KB) | DOI: 10.35617/jfi.v10i1.583

Abstract

The Novel compound of analog UK-3A defined as HF-1 (6-hydroxy-N-phenylnicotinamide) and HF-2 (6-hydroxy-N-phenylpicolinamide)was successfully synthesized by amidation reaction of aromatic carboxilyc acids and primary amine by adding the activator of DCC (dicyclohexylcarbodiimide), catalyst DMAP (4-dimethyl aminopyridine, and DMSO (dimethyl sulfoxide) as the solvent. Reaction run for 24 hours in 55oC. Result shows yield of HF-1 as much as 52%, and for HF-2 is 16%. The analogue compounds structure of UK-3A were characterized by spectrophotometer FT-IR, LCMS, and NMR. Citotoxicity assay against Murine Leukemia cells of HF-1 and HF-2 by MTT (3-(4,5-dimethylltiazo-2-yl-) 2,5-diphenyltetrazolium bromide) assay. The result of bioassay showed IC50(inhibitory concentration)value 71 µg/mL and 63 µg/mL for HF-1 and HF-2 respectively. It informed that the analogue compounds have lower activity than UK-3A compound which has IC50 value 38 µg/mL.
Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon Yanuar, Arry; Setiajid, Muhammad Aditya; Hayun, .
Jurnal Farmasi Indonesia Vol 7, No 1 (2014)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (559.87 KB) | DOI: 10.35617/jfi.v7i1.156

Abstract

The aims of this research is to observe the inhibition activity of sulfonamides or sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with COX-2. The study of COX-2, binding inhibition and dynamics interaction was done with in silico method by molecular docking with Auto Dock 4.0 and molecular dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3 groups, based on Î?G scores of docking result: very selective group (-10.92 to -11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound (-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82 kcal/mol). Molecular dynamics simulation of 6COX complex with several quinazolinon derivates showed number and stability of hydrogen bond.Keywords : COX-2, anti-inflammatory, molecular docking, molecular dynamics.