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Evaluasi Parameter Fisikokimia, Farmakokinetika, dan Farmakodinamika Senyawa Fisetin Dalam Desain Obat Arif Fadlan; Tri Warsito; Sarmoko Sarmoko
Akta Kimia Indonesia Vol 7, No 1 (2022)
Publisher : LPPM, Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j25493736.v7i1.10879

Fisetin is a flavonoid with flavonol framework found in various fruits and vegetables such as strawberries, apples, persimmons, lotus root, grapes, onions, kiwi, peaches, and others. Fisetin with four hydroxyl and one oxo groups shows biological activities such as antioxidant, anti-inflammatory, antimicrobial, antidiabetic, and anticancer. Thus, fisetin becomes an interesting target for finding alternative therapeutic agents. However, more than 50% of drug candidates fail due to poor absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. This research studied the physicochemical, pharmacokinetic, and pharmacodynamic parameters of fisetin to avoid those problems by using PreADMET, SwissADME, dan Molinspiration. The results revealed good physicochemical parameters for fisetin with potential to be used as oral or transdermal. Fisetin was known to be quite easy synthesized, crossed the BBB, non-toxic, not carcinogenic in mice, and had a medium cardiotoxicity. Furthermore, fisetin inhibited kinases, nuclear receptor ligands, and enzymes. It was moderate as GPCR ligands and ion channel modulators.

Ekstraksi Senyawa Fenolat dalam Daun Teh Hijau (Camellia Sinensis) Zjahra Vianita Nugraheni; Try Mefirwan Rachman; Arif Fadlan
Akta Kimia Indonesia Vol 7, No 1 (2022)
Publisher : LPPM, Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j25493736.v7i1.12557

Daun teh hijau (Camellia sinensis) telah terbukti mempunyai kandungan senyawa aktif yang bermanfaat bagi kesehatan. Fenolat merupakan salah satu komponen dalam daun teh hijau yang mempunyai kemampuan sebagai zat antioksidan. Penelitian ini dilakukan untuk mengetahui total kandungan senyawa fenolat dalam ekstrak daun teh hijau. Maserasi dipih sebagai metode ekstraksi dengan menggunakan air sebagai pelarutProses ekstraksi dioptimalisasi dengan melakukan variasi suhu ekstraksi (80℃, 90℃, 100℃) dan waktu perendaman (5 dan 10 menit) terhadap dua ukuran sampel daun teh hijau (halus dan kasar). Berdasarkan hasil analisis, kandungan senyawa fenolat optimal pada daun teh hijau halus dan kasar didapatkan pada suhu 80℃ dan waktu pengadukan 10 menit dengan nilai berturut-turut sebesar 44,487 ± 0,483 µg AGE/g daun teh kering halus dan 22,676 ± 0,483 µg AGE/g daun teh kering kasar. Dari hasil tersebut diketahui bahwa ukuran sampel, suhu, dan waktu perendaman berpengaruh pada kandungan senyawa fenolat yang didapatkan. Kandungan fenolat yang diperoleh semakin tinggi seiring dengan berkurangnya ukuran partikel dan meningkatnya waktu perendaman serta suhu ekstraksi.

Pengaruh Minimisasi Energi MMFF94 dengan MarvinSketch dan Open Babel PyRx pada Penambatan Molekular Turunan Oksindola Tersubstitusi Atika Umi Hanif; Prima Agusti Lukis; Arif Fadlan
ALCHEMY:Journal of Chemistry Vol 8, No 2 (2020): ALCHEMY: Journal of Chemistry
Publisher : Department of Chemistry, Faculty of Science and Technology UIN Maulana Malik Ibrahim Malan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18860/al.v8i2.10481

In silico technique is widely used for drug discovery because it can predict the conformation of ligands in protein macromolecules and it can calculate the binding affinity. The energy minimization is carried out to make the ligand more stable near the initial state during molecular docking process. The Merck Molecular Force Field (MMFF94) is one type of energy minimization process often used in organic compounds. The molecular docking of substituted oxindole derivatives on indoleamine macromolecules 2,3-dioxygenase (IDO-1, PDB: 2D0T) by MMFF94 minimization operated by MarvinSketch and Open Babel in PyRx showed different results. The binding affinity energy obtained was also quite different, but the ligands have the same conformation and bind the same residue with slightly different bond distances. Keywords: Molecular docking, energy minimization, substituted oxindole, Merck Molecular Force Field 94 Teknik in silico banyak digunakan untuk penemuan senyawa obat karena dapat memprediksi konformasi suatu ligan dalam makromolekul protein dan mampu menghitung nilai afinitas ikatan. Proses minimisasi energi dilakukan untuk menjadikan ligan lebih stabil mendekati keadaan awal selama penambatan molekular berlangsung. Merck Molecular Force Field (MMFF94) adalah salah satu jenis persamaan minimisasi energi yang sering digunakan pada senyawa organik. Hasil pengujian pengaruh minimisasi energi dengan MMFF94 menggunakan program MarvinSketch dan Open Babel dalam PyRx pada turunan oksindola tersubstitusi alkil terhadap makromolekul 2,3-dioxygenase indoleamine (IDO-1, PDB: 2D0T) menunjukkan hasil dengan nilai yang berbeda. Energi afinitas ikatan yang didapatkan juga cukup berbeda, namun ligan memiliki konformasi yang sama dan mengikat residu yang sama dengan jarak ikatan yang sedikit berbeda. Kata kunci: Penambatan molekular, minimisasi energi, oksindola tersubstitusi, Merck Molecular Force Field 94

Michelia Alba Flower Oil Components as Tyrosinase Inhibitors: In Silico Study Paundra Rizky Pratama; Felysia Isman; Cici Muarifah; Wahida Annisa Ermadayanti; Arif Fadlan
EduChemia (Jurnal Kimia dan Pendidikan) Vol 7, No 1 (2022)
Publisher : Department of Chemical Education Faculty of Teacher Training and Education Universitas Su

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30870/educhemia.v7i1.12259

Melanin is generally known as a protector of human skin against radiation. However, the excessive production of melanin induces hyperpigmentation and other skin disorders. Arbutin, kojic acid, and hydroquinone have been used as inhibitors for tyrosinase which involves the synthesis of melanin through melanogenesis, but they show adverse effects. This article reports the potential of methyl 2-methylbutyrate, β-pinene, limonene, 1,8-cineole, linalool, α-terpineol, geraniol, and β-phenyl ethylalcohol contained in the essential oils of Michelia alba as tyrosinase inhibitors by in silico study. The experiments were conducted through molecular docking against a human tyrosinase protein target (1BUG) followed by absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction. Geraniol, β-phenyl ethyl alcohol, α-terpineol, and limonene yielded better docking scores than hydroquinone. These four compounds and 1,8-cineole and β-pinene, showed lower docking scores than kojic acid. The compounds interacted with 1BUG through hydrogen bonding, Van der Walls, alkyl/π-alkyl interactions, and π-π stacking. ADMET analysis indicated that they were potential candidates for oral drugs.

Potensi Senyawa Hidrazon berbasis Turunan 2-Tiohidantoin dan Hidrazida sebagai Inhibitor Protein E6 pada Kanker Serviks secara In Silico Yusuf Syahril Alam; Syafri Izzat Abidiy; Triyanda Gunawan; Adi Setyo Purnomo; Arif Fadlan; Fahimah Martak
Akta Kimia Indonesia Vol 7, No 2 (2022)
Publisher : LPPM, Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j25493736.v7i2.14722

Setiap tahun, prevalensi penyakit kanker leher rahim di dunia semakin meningkat. Kanker serviks dapat terjadi akibat infeksi Human Papillomavirus (HPV). Saat ini, penargetan penghambatan onkoprotein E6 cenderung dipilih karena lebih aman dan lebih baik sebagai agen terapeutik kanker serviks. Selain itu, E6 juga termasuk virus krusial yang menginduksi kanker serviks melalui inaktivasi protein p53 sehingga diperlukan material yang efektif untuk menghambat kinerja onkogen E6. Hidrazon merupakan senyawa basa Schiff yang memiliki gugus azometin (-NHN=CR-). Gugus azometin inilah yang berperan dalam berbagai bioaktivitas, termasuk antivirus dan antikanker. Pada penelitian ini, hidrazon berasal dari turunan 2-tiohidantoin dan hidrazida. Senyawa 2-tiohidantoin termasuk kelompok heterosiklik yang memainkan peran penting dalam kimia obat seperti antikonvulsan, antibakteri, antidiabetik, antivirus dan antikanker. Dengan demikian, senyawa ini dapat menjadi agen alternatif pengobatan kanker serviks. Sebelum dilakukan sintesis material tersebut, perlu dilakukan analisis bioaktivitas menggunakan komputasi. Kajian metode in-silico meliputi pembuatan struktur menggunakan Avogadro, optimasi geometri molekul menggunakan Gaussian 16, serta hasil interaksi ligan-protein (RMSD, KI, Binding Affinity, ADME, Binding Pocket, dan Drugability score) menggunakan Autodock Tools, LigPlot, SwissADME, PLIP Tools, dan Protein Plus. Hasil penelitian menunjukkan bahwa senyawa hidrazon yang berasal dari turunan 2-tiohidantoin dan hidrazida berpotensi menghambat protein E6 dan dapat digunakan sebagai obat oral.

Peningkatan Kemampuan Kreativitas Siswa Sekolah Dasar di Kawasan Keputih, Sukolio Surabaya Melalui Eksperimen Sains dengan Pembuatan Yoghurt Fahimah Martak; Herdayanto S Putro; Sri Fatmawati; Arif Fadlan; Adi S Purnomo
Sewagati Vol 3 No 2 (2019)
Publisher : Pusat Publikasi ITS

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (506.388 KB)

Eksperimen sebagai salah satu metoda pembelajaran berbasis laboratorium umumnya hanya diajarkan pada Sekolah-Sekolah Dasar tertentu yang umumnya berbiaya sekolah tinggi. Tidak semua Sekolah Dasar memberikan pembelajaran yang disertai eksperimen di laboratorium. Hal ini terutama dialami oleh siswa sekolah dasar di Kawasan Keputih Sukolilo Surabaya. Oleh karena itu Tim Pengabdi dari ITS berupaya meningkatkan kreativitas siswa melalui eksperimen pembuatan yoghurt. Eksperimen pembuatan yoghurt dipilih sebagai salah satu modul praktikum karena dapat meningkatkan nilai tambah susu. Eksperimen ini juga dapat mengenalkan teknologi tepat guna kepada siswa yaitu: homogenisasi, pasteurisasi, pendinginan, inokulasi dan inkubasi. Selain itu siswa-siswa Sekolah Dasar dapat lebih menyukai produk olahan susu tersebut dengan aneka rasa yang lebih menarik. Olahan susu menjadi yoghurt sebagai upaya menjadikan minum susu lebih disukai siswa. Produk yogurt yang telah diperoleh pada eksperimen ini dilakukan analisis. Hasil analisis kandungan yoghurt sebagai berikut: penampakan berupa cairan kental semi padat, kadar lemak=28,0 %(b/b), protein=41,6 %, kadar glukosa= 16,5 %, kadar abu=1% , keasaman (dihitung sebagai asam laktat)= 2 % b/b, dan pH=4.

The Effect of Variations in Calcination Temperature on the Character of ZnO and ZnO/Mopl-CTAB in Degrading Methyl Orange Aulia Dewi Rosanti; Fahmi Hidayat; Yuly Kusumawati; Arif Fadlan; Rizky Arief Shobirin; Fanni Kurnia Wijaya
Bulletin of Chemical Reaction Engineering & Catalysis 2023: BCREC Volume 18 Issue 2 Year 2023 (July 2023, Issue in Progress)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.18305

Medan orange peel (Mopl), which has been modified using cetyltrimethylammonium bromide (CTAB), has the potential to adsorb methyl orange (MO), and thus it can be used as a supporting material for ZnO. The ZnO is a photocatalytic material that is environmentally friendly, inexpensive, non-toxic, and has a wide band gap value. This study aims to determine the effect of calcination temperature on ZnO and ZnO characteristics due to modification using Mopl-CTAB and its effect on the degradation of MO. This research was carried out by synthesizing ZnO and ZnO/Mopl-CTAB materials using impregnation method and varying the calcination temperatures at 150, 250, 350, and 450 °C. The solid material powder obtained was characterized by using Scanning Electron Microscope-Energy Dispersive X-ray (SEM-EDX), Brunauer–Emmett–Teller (BET), Fourier Transform Infra Red (FTIR), X-ray Diffraction (XRD), and Diffuse Reflectance Spectroscopy (DRS). Based on the results of the characterization, greater calcination temperature can affect the characteristics of the photocatalyst, including its morphology, functional groups, crystal structure, crystal lattice, crystallinity, surface area, pore size, pore volume, and energy band gap. The MO photodegradation activity test using the synthesized material was conducted under dark and light conditions. The results of the test revealed that the best or optimum material to be used in degrading MO is a calcined material at 450 °C under light conditions. ZnO material using Mopl-CTAB is better in degrading ZnO/Mopl-CTAB 450 °C than ZnO 450 °C. This study found that ZnO material using Mopl-CTAB had a percent removal of 78% in 50 min, while ZnO 450 °C only had a percent removal of 53% in 40 min. The reaction kinetics in dark and light conditions follow the pseudo-second-order kinetic model. Copyright © 2023 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Synthesis and Antidiabetic Evaluation of N’-Benzylidenebenzohydrazide Derivatives by In Silico Studies Yusuf Syaril Alam; Pratiwi Pudjiastuti; Saipul Maulana; Nur Rahmayanti Afifah; Fahimah Martak; Arif Fadlan; Tutik Sri Wahyuni; Syukri Arief
Indonesian Journal of Chemistry Vol 23, No 4 (2023)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.82073

Two new of N’-benzylidenebenzohydrazide (NBB) derivatives were successfully synthesized and yielded 50–58%. FTIR, ESI-MS, 1H-NMR and 13C-NMR were used to investigate the characteristic of NBB derivates. The structure and relationship of NBB derivatives into α-glucosidase and α-amylase as good targets for diabetes treatment were evaluated using in silico screening. Molecular Mechanics-Poisson Boltzmann/Generalized Born Surface Area (MM-PB/GBSA) was used to calculate the free binding energy (ΔGbind (MM-GBSA)) of NBB to α-glucosidase and α-amylase receptors showed that the results of −0.45 and −20.79 kcal/mol respectively. In the ortho position, NBB derivatives exhibited electron donating groups (EDG like -OCH3, -OH and -Cl with binding free energies of −21.94, −6.71 and 21.94, respectively, and acarbose, a native ligand energy of 32.62 kcal/mol. In addition, the binding free energy of N-2-(-OCH3, -OH and -Cl)-NBB to the α-amylase receptor showed the number of −39.33, −43.96, −42.81, respectively and −46.51 kcal/mol in comparing with a native ligand. As a result, it was found that all the NBB derivatives were able to interact with several amino acids in the α-glucosidase cavity as well as the native ones, including Ala281, Asp282, and Asp616. NBB and native ligand showed similar interaction between α-amylase with Gly110 amino acid residue.

The Effect of Variations in Calcination Temperature on the Character of ZnO and ZnO/Mopl-CTAB in Degrading Methyl Orange Aulia Dewi Rosanti; Fahmi Hidayat; Yuly Kusumawati; Arif Fadlan; Rizky Arief Shobirin; Fanni Kurnia Wijaya
Bulletin of Chemical Reaction Engineering & Catalysis 2023: BCREC Volume 18 Issue 2 Year 2023 (August 2023)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.18305

Medan orange peel (Mopl), which has been modified using cetyltrimethylammonium bromide (CTAB), has the potential to adsorb methyl orange (MO), and thus it can be used as a supporting material for ZnO. The ZnO is a photocatalytic material that is environmentally friendly, inexpensive, non-toxic, and has a wide band gap value. This study aims to determine the effect of calcination temperature on ZnO and ZnO characteristics due to modification using Mopl-CTAB and its effect on the degradation of MO. This research was carried out by synthesizing ZnO and ZnO/Mopl-CTAB materials using impregnation method and varying the calcination temperatures at 150, 250, 350, and 450 °C. The solid material powder obtained was characterized by using Scanning Electron Microscope-Energy Dispersive X-ray (SEM-EDX), Brunauer–Emmett–Teller (BET), Fourier Transform Infra Red (FTIR), X-ray Diffraction (XRD), and Diffuse Reflectance Spectroscopy (DRS). Based on the results of the characterization, greater calcination temperature can affect the characteristics of the photocatalyst, including its morphology, functional groups, crystal structure, crystal lattice, crystallinity, surface area, pore size, pore volume, and energy band gap. The MO photodegradation activity test using the synthesized material was conducted under dark and light conditions. The results of the test revealed that the best or optimum material to be used in degrading MO is a calcined material at 450 °C under light conditions. ZnO material using Mopl-CTAB is better in degrading ZnO/Mopl-CTAB 450 °C than ZnO 450 °C. This study found that ZnO material using Mopl-CTAB had a percent removal of 78% in 50 min, while ZnO 450 °C only had a percent removal of 53% in 40 min. The reaction kinetics in dark and light conditions follow the pseudo-second-order kinetic model. Copyright © 2023 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Penyelidikan Aktivitas Antikanker Payudara oleh Minyak Atsiri Bunga Michelia Alba Secara In Silico Paundra Rizky Pratama; Felysia Isman; Arif Fadlan
al Kimiya: Jurnal Ilmu Kimia dan Terapan Vol 9, No 1 (2022): al Kimiya: Jurnal Ilmu Kimia dan Terapan
Publisher : Department of Chemistry, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15575/ak.v9i1.17380

Kanker adalah penyakit mematikan di seluruh dunia. Salah satu jenis kanker dengan angka kejadian tinggi di Indonesia adalah kanker payudara. Secara umum kanker dapat ditangani dengan pembedahan, radioterapi, dan kemoterapi. Namun, ketiga teknik ini menunjukkan berbagai kelemahan dan efek samping yang merugikan. Bahan alam selanjutnya dapat menjadi alternatif penanganan kanker karena telah terbukti secara empiris dalam penanganan berbagai penyakit. Michelia alba dari keluarga Magnoliaceae menghasilkan minyak atsiri dan telah digunakan sebagai obat tradisional untuk bronkitis, prostatitis, demam, sifilis, gonorrhoea, malaria, dan kanker. Meskipun demikian, kajian yang mengungkap potensi M. alba dalam penanganan kanker tidak banyak dilaporkan dan sangat terbatas. Berdasarkan hal tersebut, penelitian ini bertujuan untuk menyelidiki potensi aktivitas antikanker payudara minyak atsiri bunga M. alba secara in silico. Penelitian dilakukan dengan docking molekular senyawa minyak atsiri bunga M. alba terhadap human epidermal growth factor receptor 2 (identitas PDB 3PP0). Penelitian juga dilakukan dengan analisis sifat fisikokimia dan farmakokinetika senyawa minyak atsiri M. alba. Hasil docking molekular menunjukkan α-terpineol, geraniol, β-pinen, limonen, linalool, β-fenil etilalkohol, dan 1,8-cineol memiliki skor docking yang lebih rendah dari kontrol kuersetin. Analisis fisikokimia dan farmakokinetika mengungkap bahwa senyawa minyak atsiri M. alba tidak melanggar aturan Lipinski dan Veber serta memiliki profil penyerapan, distribusi, metabolisme, ekskresi, dan toksisitas yang baik.

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