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All Journal Jurnal Sains dan Teknologi Chemistry Indonesian Journal of Chemical Research ALKIMIA : Jurnal Ilmu Kimia dan Terapan
Saudale, Fredy Z
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Education Engineering Environmental Science Social Sciences

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AKTIVITAS ANTIBAKTERI EKSTRAK POLAR DAN NON POLAR BIJI KELOR (Moringa oleifera) ASAL PULAU TIMOR NTT Saudale, Fredy; Boelan, Early
JST (Jurnal Sains dan Teknologi) Vol 7, No 1 (2018)
Publisher : Universitas Pendidikan Ganesha

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (895.316 KB) | DOI: 10.23887/jst-undiksha.v7i1.13187

Abstract

Tumbuhan kelor (Moringa oleifera) telah digunakan dalam pengobatan tradisional. Namun demikian belum diketahui aktivitas antibakteri ekstrak biji kelor asal pulau Timor NTT pada bakteri E.coli dan S.aureus. Ekstrak non polar didapatkan dengan metode maserasi menggunakan n-heksana yang kemudian diidentifikasi komponen kimianya dengan GC-MS. Ekstrak polar didapatkan dengan merebus biji kelor pada suhu 70oC menggunakan akuades. Dari hasil penelitian didapatkan bahwa kandungan terbesar pada ekstrak non-polar adalah asam oktadek-9-enoat (85,79%) yang adalah asam trans oleat dan asam-9-oktadekanoat (12,69%), suatu asam cis-oleat. Ekstrak polar pada konsentrasi optimum 100% memberikan daya hambat yang lebih besar yaitu 5,67 mm terhadap bakteri E. coli dan 7,33 mm terhadapS. aureus dibandingkan ekstrak non-polar yang memberikan daya hambat 4,67 mm terhadapE. coli dan 5,00 mm S. aureus. Disimpulkan bahwa ekstrak polar dan nonpolar biji kelor menunjukkan aktivitas antibakteri E.coli dan S.aureus. Perbedaan daya hambat didugakarena perbedaan pada kandungan senyawa kimianya.
Pemodelan Farmakofor, Skrining Virtual dan Docking Kandidat Inhibitor Baru Protein Tirosin Kinase VEGFR2 Saudale, Fredy Z
ALKIMIA Vol 4 No 1 (2020): ALKIMIA
Publisher : SCIENCE AND TECHNOLOGY FACULTY OF UNIVERSITAS ISLAM NEGERI RADEN FATAH PALEMBANG

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (768.516 KB) | DOI: 10.19109/alkimia.v4i1.5148

Abstract

VEGFR2 (Vascular Endothelial Growth Factor Receptor 2) plays a key role on tumor angiogenesis. Inhibition of VEGFR2 mediated-biological signaling pathways by chemical compounds has been considered as an effective therapeutic option for cancer treatment. This study aims to identify new candidates of VEGFR2 inhibitor compounds using the method of computational molecular modeling (in silico) namely pharmacophore analysis, virtual screening and docking. From the results it is identified that N-(1-chloro-9,10-dioxoanthracen-2-yl)-2,6-difluorobenzamide shows a higher affinity (-9.8 kcal/mol) to the VEGFR2 receptor protein compared to urea derivative inhibitor used as positive control (-9.0 kcal/mol). Interactions between N-(1-chloro-9,10-dioxoanthracen-2-yl)-2,6-difluorobenzamide with VEGFR2 are stabilized through a hydrogen bond with Cys917 at a distance of 2 Å, hydrophobic interactions with Glu883, Glu915, and π-sigma interactions with Val914 and Leu838. Toxicity prediction by the Ames method shows that N-(1-chloro-9,10-dioxoanthracen-2-yl)-2,6-difluorobenzamide is not mutagenic but may induce damages to the liver. Further validation and optimization of structure and activity of N-(1-chloro-9,10-dioxoanthracen-2-yl)-2,6-difluorobenzamide are needed not only to verify its inhibiting potential and but also to optimize its safety and selectivity for cancer drug development.
Pemodelan Homologi Komparatif FABP Belalang Kembara (Locusta migratoria) Dengan PHYRE2 dan Skrining Virtual Inhibitor Potensial Saudale, Fredy Z; Suatu, Irenes R.S.
Indonesian Journal of Chemical Research Vol 7 No 2 (2020): Edisi Bulan Januari (Edition for January)
Publisher : Jurusan Kimia, Fakultas Sains dan Teknologi, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598/ijcr.2020.7-fre

Abstract

The outbreak of locusta migratoria has caused a local crisis in production and cultivation of agricultural crops in East Nusa Tenggara Province. FABP (Fatty Acid-Binding Protein) plays an important role in transporting fatty acids from cytoplasm into mitochondria to generate ATP energy for locusta to fly and migrate. FABP inhibition is an attractive strategy to be exploited for novel insecticide development. Comparative homology modeling using Phyre2 had been used to generate two FABP models built from desert locusta (Schistocerca gregaria, 98% percent identity) and mice (Mus musculus, 40% percent identity) FABP protein as templates. Both FABP models showed an acceptable quality of stereochemistry and structural energy with lower atomic clash scores after refinement. Virtual screening identified potent inhibitor candidates with highest affinity energies which are (i) a heterocyclic compound C00628966 (-10.2 kcal/mol) and (iii) an imidazole derivative C15721579 (-8.5 kcal/mol) that were stabilized through a hydrogen bond with Ser53 also (iii) a pyrimidine derivative C73698912 (-8.1 kcal/mol) stabilized through hydrogen bonds with Thr57, Thr62 and Ser55. Their interactions resemble inhibitors that have been known to inhibit homologous FABP in humans. Therefore, these compounds warrant further in vitro validation and assay for development of selective insecticides to control locusta population.
Co-Authors I Gusti Bagus Wiksuana Suatu, Irenes R.S.