STUDI MOLECULAR DOCKING SENYAWA KALKON DARI TANAMAN Cryptocarya costata TERHADAP Enzim Plasmodium falciparum Dihydrofolate Reductase (PfDHFR) SEBAGAI ANTIMALARIA
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Institusion
Sekolah Tinggi Farmasi Indonesia Bandung
Author
RIMA RASIDA, -
Subject
RS Pharmacy and materia medica
Datestamp
2019-09-19 11:02:39
Abstract :
Malaria masih dianggap sebagai salah satu penyebab utama tingginya angka kematian. Resistensi Plasmodium falciparum terhadap klorokuin telah ada dilaporkan sejak tahun 1950. Resistensi terhadap klorokuin telah meningkatkan penggunaan obat antimalaria alternatif lain, misalnya pirimetamin. Resistensi terjadi karena mutasia dari obat itu sendiri maupun faktor lain. Pada sekuens kode protein 4DP3 yang memiliki empat mutasi dengan enzim Plasmodium falciparum Dehidrofolate Reductase Timidilate Sintase menggunakan ligan 3-(2-{3-[(2,4-diamino-6-etilpirimidin-5-il)oksi]propoksi}fenil) asam propanoik memperlihatkan hasil yang bagus sebagai antimalaria. Ligan tersebut hampir sama dengan kalkon, memiliki jembatan alkil. Cryptocarya costata memiliki senyawa kalkon, berupa 2’,4’-Dihidroksi-3’,6’-dimetoksikalkon dan 2’,4’-Dihidroksi-5’,6’-dimetoksikalkon. Senyawa kalkon senyawa metabolit sekunder yang dapat berperan sebagai antimalaria. Dalam penelitian ini, diamati ∆Gbind yang terjadi antara senyawa kalkon dari tanaman Cryptocarya costata, 3-(2-{3-[(2,4-diamino-6-etilpirimidin-5-il)oksi]propoksi}fenil) asam propanoik, dan pirimetamin terhadap enzim Plasmodium falciparum Dehidrofolate Reductase Timidilate Sintase dengan molecular Docking menggunakan software Autodock®. Hasil penelitian ini menunjukkan bahwa ∆Gbind dari tanaman Cryptocarya costata pada 2’,4’-Dihidroksi-3’,6’-dimetoksikalkon -7,87 kkal/mol dan 2’,4’-Dihidroksi-5’,6’-dimetoksikalkon -8,57 kkal/mol. Ketika dibandingkan dengan senyawa 3-(2-{3-[(2,4-diamino-6-etilpirimidin-5-il)oksi]propoksi}fenil) asam propanoik -11 kkal/mol dan pirimetamin -8,13 kkal/mol, nilai ∆Gbind mendekati senyawa obat pirimetamin. Hasil ini menunjukkan senywa kalkon dari tanaman Cryptocarya costata dapat menjadi kandidat potensial senyawa obat antimalaria.;---Malaria is still considered as one of the main causes of high mortality. Plasmodium falciparum resistance to chloroquine has been reported since 1950. Resistance to chloroquine has increased the use of alternative antimalarial drugs, such as pyrimethamine. Resistance occurs due to mutasia from the drug itself and other factors. In the 4DP3 protein code sequence which has four mutations with the enzyme Plasmodium falciparum Dehydrofolate Reductase Thymidilate Synthase using ligands 3- (2- {3- [(2,4-diamino-6-ethylpirimidine-5-il) oxyxy propoxylate phenyl) acid propanoic shows good results as an antimalarial. The ligand is almost the same as chalcon, having an alkyl bridge. Cryptocarya costata has chalcone compounds, in the form of 2 ', 4'-Dihydroxy-3 ', 6'-dimethoxycalcon and 2 ', 4'-Dihydroxy-5 ', 6'-dimetoxicalkon. Chalcone compounds are secondary metabolites that can act as antimalarials. In this research, we observed the ∆Gbind that occurs between chalcone compounds from the Cryptocarya costata plant, 3- (2- {3 - [(2,4-diamino-6-ethylpirimidine-5-il) oxyxy] propoxy} phenyl) propanoic acid, and pyrimethamine against the enzyme Plasmodium falciparum Dehydrofolate Reductase Timidilate Synthase with molecular Docking using Autodock® software. The results of this study indicate that ∆Gbind from the Cryptocarya costata plant at 2 ', 4'-Dihydroxy-3', 6'-dimethoxycalcon -7.87 kcal / mol and 2 ', 4'-Dihydroxy-5', 6'-dimethoxicalkon -8.57 kcal / mol. When compared with compounds 3- (2- {3 - [(2,4-diamino-6-ethylpyrimidine-5-il) oxyxy] propoxy} phenyl) propanoic acid -11 kcal / mol and pyrimethamine -8.13 kcal / mol , the value of ∆Gbind approximates pyrimethamine drug compounds. These results indicate that chalcones from Cryptocarya costata plants can be potential candidates for antimalarial drug compounds.
Malaria masih dianggap sebagai salah satu penyebab utama tingginya angka kematian. Resistensi Plasmodium falciparum terhadap klorokuin telah ada dilaporkan sejak tahun 1950. Resistensi terhadap klorokuin telah meningkatkan penggunaan obat antimalaria alternatif lain, misalnya pirimetamin. Resistensi terjadi karena mutasia dari obat itu sendiri maupun faktor lain. Pada sekuens kode protein 4DP3 yang memiliki empat mutasi dengan enzim Plasmodium falciparum Dehidrofolate Reductase Timidilate Sintase menggunakan ligan 3-(2-{3-[(2,4-diamino-6-etilpirimidin-5-il)oksi]propoksi}fenil) asam propanoik memperlihatkan hasil yang bagus sebagai antimalaria. Ligan tersebut hampir sama dengan kalkon, memiliki jembatan alkil. Cryptocarya costata memiliki senyawa kalkon, berupa 2’,4’-Dihidroksi-3’,6’-dimetoksikalkon dan 2’,4’-Dihidroksi-5’,6’-dimetoksikalkon. Senyawa kalkon senyawa metabolit sekunder yang dapat berperan sebagai antimalaria. Dalam penelitian ini, diamati ∆Gbind yang terjadi antara senyawa kalkon dari tanaman Cryptocarya costata, 3-(2-{3-[(2,4-diamino-6-etilpirimidin-5-il)oksi]propoksi}fenil) asam propanoik, dan pirimetamin terhadap enzim Plasmodium falciparum Dehidrofolate Reductase Timidilate Sintase dengan molecular Docking menggunakan software Autodock®. Hasil penelitian ini menunjukkan bahwa ∆Gbind dari tanaman Cryptocarya costata pada 2’,4’-Dihidroksi-3’,6’-dimetoksikalkon -7,87 kkal/mol dan 2’,4’-Dihidroksi-5’,6’-dimetoksikalkon -8,57 kkal/mol. Ketika dibandingkan dengan senyawa 3-(2-{3-[(2,4-diamino-6-etilpirimidin-5-il)oksi]propoksi}fenil) asam propanoik -11 kkal/mol dan pirimetamin -8,13 kkal/mol, nilai ∆Gbind mendekati senyawa obat pirimetamin. Hasil ini menunjukkan senywa kalkon dari tanaman Cryptocarya costata dapat menjadi kandidat potensial senyawa obat antimalaria.;---Malaria is still considered as one of the main causes of high mortality. Plasmodium falciparum resistance to chloroquine has been reported since 1950. Resistance to chloroquine has increased the use of alternative antimalarial drugs, such as pyrimethamine. Resistance occurs due to mutasia from the drug itself and other factors. In the 4DP3 protein code sequence which has four mutations with the enzyme Plasmodium falciparum Dehydrofolate Reductase Thymidilate Synthase using ligands 3- (2- {3- [(2,4-diamino-6-ethylpirimidine-5-il) oxyxy propoxylate phenyl) acid propanoic shows good results as an antimalarial. The ligand is almost the same as chalcon, having an alkyl bridge. Cryptocarya costata has chalcone compounds, in the form of 2 ', 4'-Dihydroxy-3 ', 6'-dimethoxycalcon and 2 ', 4'-Dihydroxy-5 ', 6'-dimetoxicalkon. Chalcone compounds are secondary metabolites that can act as antimalarials. In this research, we observed the ∆Gbind that occurs between chalcone compounds from the Cryptocarya costata plant, 3- (2- {3 - [(2,4-diamino-6-ethylpirimidine-5-il) oxyxy] propoxy} phenyl) propanoic acid, and pyrimethamine against the enzyme Plasmodium falciparum Dehydrofolate Reductase Timidilate Synthase with molecular Docking using Autodock® software. The results of this study indicate that ∆Gbind from the Cryptocarya costata plant at 2 ', 4'-Dihydroxy-3', 6'-dimethoxycalcon -7.87 kcal / mol and 2 ', 4'-Dihydroxy-5', 6'-dimethoxicalkon -8.57 kcal / mol. When compared with compounds 3- (2- {3 - [(2,4-diamino-6-ethylpyrimidine-5-il) oxyxy] propoxy} phenyl) propanoic acid -11 kcal / mol and pyrimethamine -8.13 kcal / mol , the value of ∆Gbind approximates pyrimethamine drug compounds. These results indicate that chalcones from Cryptocarya costata plants can be potential candidates for antimalarial drug compounds.
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