Ayik Rosita Puspaningtyas
Fakultas Farmasi Unviersitas Jember

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MOLEKULAR DOCKING DENGAN METODE MOLEGRO VIRTUAL DOCKER TURUNAN KALKON SEBAGAI ANTIMIKROBA Puspaningtyas, Ayik Rosita
STOMATOGNATIC- Jurnal Kedokteran Gigi Vol 9, No 1 (2012)
Publisher : Fakultas Kedokteran Gigi Universitas Jember

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Abstract

We have done docking molecule on chalcones derivatives that bind to antibacterial gram-positive (Bacillus subtilis ) and negative (Escherichia coli) compared with chalcones derivatives and chloramphenicol antibiotic. Chalcone derivatives compounds have been synthesized by varying the methoxy groups in chalcone structure. The results showed that chalcone derivatives have antibacterial activity in inhibition of Bacillus subtilis and Escherichia coli that were better than lead compound (chalcone) and chloramphenicol. The results can be viewed from Moldock and Rerank score that has lower energy. The results differ from in vitro study in 1 - (4-Bromo-phenyl) -3 - (4-phenyl-methoxy)-2-propen-1-on and 1-(4-Bromo-phenyl)-3-(3.4-dimethoxy-phenyl)-2-propen-1-on compounds as antibacterial activity in gram-negative bacteria (E. coli) and gram-positive bacteria (Bacillus subtilis) were smaller activity than chloramphenicol. Because of derivatives chalcones was very large lipophylic value (log P>2), these will decrease the activity. In addition, if these were viewed hydrogen bonds on Molegro Virtual Docker between chalcone derivatives and binding of bacterial amino acids, ie Lys 411, Ser 299, Ser 52, and Thr 412 in Bacillus subtilis and Tyr 136 and Tyr 52 in Escherichia coli provide less harmonious interaction within complex binding than that of chloramphenicol.
SINTESIS DAN UJI AKTIVITAS ANTIBAKTERI SENYAWA TURUNAN KALKON PADA STRAIN BAKTERI Bacillus subtilis DAN Escherichia coli Puspaningtyas, Ayik Rosita
STOMATOGNATIC- Jurnal Kedokteran Gigi Vol 8, No 3 (2011)
Publisher : Fakultas Kedokteran Gigi Universitas Jember

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Abstract

Disease caused by bacteria still have a high prevalence in Indonesia, both in urban and rural areas. Currently the treatment of diseases caused by bacteria carried by many antibiotics, whereas in reality antibacterial drugs like antibiotics are now causing a lot of resistance in some people. Because of this we effort to develop antimicrobial agents, a series of chalcones were 1-(4-Bromo-phenyl) -3-(4-methoxy-phenyl)-2-propen-1-on and 1-(4- Bromo-phenyl)-3-(3,4-dimethoxy-phenyl)-2-propen-1-on compounds.These compounds are synthesized on the basis of QSAR (Quantitative Structure Activity Relationships) using lipophilic, steric, and electronic parameters. Compound 1-(4-Bromo-fenill)-3-(4-methoxy-phenyl)-2-propen-1-on and 1-(4-Bromo-phenyl)-3-(3,4-dimethoxy-phenyl)-2-propen-1-on is made from raw materials 4-bromo-asetophenone and 4-Methoxy benzaldehide/3,4-dimethoxy benzaldehide usual Claisen-Schmidt condensation method of mixing for overnight 24 hours then be recrystallized to obtain a pure crystalline chalcones analog compounds. After the synthesis, compounds were characterized by organoleptic and melting point test. The results showed that a white color, smells aromatic, and needle crystals. The synthesized compounds were characterized by means of their 1H-NMR spectral data. All the compounds were tested for their antibacterial activities by the hole plate method.