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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).
MICROWAVE-ASSISTED SYNTHESIS OF 1-(4-HYDROXYPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE AND ITS ACTIVITIES AS AN ANTIOXIDANT, SUNSCREEN, AND ANTIBACTERIAL Ikhtiarudin, Ihsan; Agistia, Nesa; Frimayanti, Neni; Harlianti, Tria; Jasril, Jasril
Jurnal Kimia Sains dan Aplikasi Vol 23, No 2 (2020): Volume 23 Issue 2 Year 2020
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (569.264 KB) | DOI: 10.14710/jksa.23.2.51-60

Abstract

Chalcone analogs have been reported to have a variety of exciting biological activities, such as anticancer, anti-inflammatory, antioxidant, photoprotective, antibacterial, and antidiabetic activities. Therefore, analogs of these compounds have been widely synthesized as intermediate compounds or target molecules in the discovery of bioactive compounds to be applied in the pharmaceutical field. The purpose of this study is to synthesize chalcone analog compounds (E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl) prop-2-en-1-on with the microwave irradiation method and explore some of the biological activities of these compounds, including testing the antioxidant activity by 1,1-diphenyl-2-picrylhydrazyl (DPPH) method, in vitro sunscreen activity by microplate method, and antibacterial activity by disk diffusion method. DPPH test results indicate that the compound has weak antioxidant activity, with an IC50 value of 300.43 µg/mL. However, the compound showed excellent potential as a UV B and UV A filter at a concentration of 150 µg/mL with a value of %Te of 0.73±0.10% (sunblock), %Tp of 0.07±0.00% (sunblock), SPF value of 21.10±1.46 (ultra-protection) and potentially better than benzophenone-3 as a standard sunscreen. Then, disk diffusion testing showed that the compound had weak antibacterial activity against Staphylococcus aureus and did not show antibacterial activity against Escherichia coli bacteria at test concentrations of 30, 60, and 120 µg/disk.
STUDI IN SILICO, SINTESIS, DAN UJI SITOTOKSIK SENYAWA P-METOKSI KALKON TERHADAP SEL KANKER PAYUDARA MCF-7 Dona, Rahma; Frimayanti, Neni; Ikhtiarudin, Ihsan; Iskandar, Benni; Maulana, Fikri; Silalahi, Nova Tantri
Jurnal Sains Farmasi & Klinis Vol 6, No 3 (2019): J Sains Farm Klin 6(3), Desember 2019
Publisher : Fakultas Farmasi Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jsfk.6.3.243-249.2019

Abstract

Kalkon (1,3-difenil-2-propene-1-on) adalah salah satu senyawa golongan flavonoid yang memiliki beragam aktivitas biologis diantaranya sebagai antikanker. Penelitian ini bertujuan untuk mengetahui  efek sitotoksik analog kalkon (E)-3-(4-metoksifenil)-1-fenilprop-2-en-1-on dengan menggunakan teknik komputerisasi (docking), senyawa analog kalkon tersebut disintesis menggunakan reaksi kondensasi Claisen-Schmidt dengan katalis basa secara metode iradiasi gelombang mikro. Studi in silico ini dilakukan antara senyawa kalkon dengan  protein dengan kode PDB ID P521 dengan menggunakan program AutoDock Vina, sedangkan uji aktivitas sitotoksik senyawa kalkon dilakukan terhadap sel kanker payudara MCF-7 menggunakan metode WST-8. Berdasarkan hasil docking, senyawa kalkon (E)-3-(4-metoksifenil)-1-fenilprop-2-en-1-on memiliki potensi sebagai penghambat aktif terhadap sel kanker payudara MCF-7 ditandai dengan senyawa ini memiliki nilai energi bebas ikatan yang lebih kecil dibandingkan doxorubicin sebagai pembanding; memiliki 4 persamaan asam amino dengan doxorubicin dimana interaksi yang terbentuk terdiri dari 4 jenis ikatan yaitu ikatan hidrogen, ikatan van der Waals, ikatan pi-sigma dan ikatan pi ?alkil.  Dari hasil uji sitotoksik antara sel kanker MCF-7 dan senyawa kalkon diperoleh nilai IC50 sebesar 48,18 µg/mL. Dari penelitian tersebut dapat disimpulkan bahwa senyawa analog kalkon (E)-3-(4-metoksifenil)-1-fenilprop-2-en-1-on dapat berpotensi sebagai inhibitor terhadap sel kanker payudara MCF-7
EVALUASI SIFAT FISIK DAN UJI KELEMBABAN SEDIAAN LOSION YANG DIJUAL SECARA ONLINE-SHOP Iskandar, Benni; Frimayanti, Neni; Firmansya, Ferdy; Agustini, Tiara Tri; Putri, Dea Dwi
Jurnal Dunia Farmasi Vol 4, No 1 (2019): Edisi Desember
Publisher : Jurnal Dunia Farmasi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33085/dunia farmasi.v4i1.4561

Abstract

Pendahuluan: Perkembangan industri kosmetika menyebabkan banyaknya produk losion racikan beredar di online-shop dengan jenis, fungsi, harga ataupun variasi komposisi. Tetapi, banyak produk online-shop belum memiliki izin edar yang dikeluarkan oleh BPOM, sehingga dikhawatirkan memiliki tingkat keamanan yang rendah dikalangan masyarakat. Tujuan: Untuk menguji sifat fisik dan kelembaban sediaan losion racikan yang dijual di online shop. Metode: Penelitian ini melakukan pemeriksaan organoleptis, homogenitas, uji pH, stabilitas fisik, tipe losion, daya sebar, daya tercuci, uji iritasi, dan uji kelembaban. Hasil:  Semua uji sifat fisik memenuhi syarat kecuali uji pH yaitu hanya losion C yang sesuai dengan pH kulit dan peningkatan persentase kelembaban kulit setelah pemakaian losion pada panelis wanita lebih besar dibandingkan pria. Kesimpulan: Sediaan losion racikan memiliki sifat fisik yang baik selama penyimpanan suhu kamar dan suhu dingin dalam waktu 8 minggu, pH losion berkisar antara (6,2-7,4) dan dapat meningkatkan kelembaban kulit dengan hasil persentase 30%-60% .