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Fadlan, Arif
Departemen Kimia Fakultas Sains Dan Analitika Data Institut Teknologi Sepuluh Nopember
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Acetylation of γ-mangostin Isolated from the Mangosteen Pericarp (Garcinia mangostana Linn.) and Their Antidiabetic Activity Rafsanjani, Ega Rocky Maulana; Fadlan, Arif; Ersam, Taslim
IPTEK Journal of Proceedings Series No 6 (2020): 6th International Seminar on Science and Technology 2020 (ISST 2020)
Publisher : Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j23546026.y2020i6.9185

Abstract

Mangosteen (Garcinia mangostana Linn) is one of the most well-known plants in Indonesia. Mangosteen contains many derivatives of oxygenated and prenylated xanthones from phenolics which exhibit diverse biological activities such as antioxidants, antimalarials, anti-allergies, anti-tumors, antiviral, antibacterial, anti-inflammatory, anti-fungal, anticancer, and antidiabetic. Modification of xanthone compounds is known to increase antidiabetic activity and it is known that α- and β-mangostin acetylated can be produced from the modification of α- and β-mangostin using acetic anhydride. In this study, as many as 1.43 grams (1.59%) of the γ-mangostin compound were successfully isolated from the ethyl acetate extract of mangosteen pericarp. Modification of γ-mangostin through the acetylation reaction produces acetylated γ-mangostin in the form of 3,6,7-tri-methylester-γ-mangostin as much as 32.9 mg (63%). Antidiabetic test results showed γ-mangostin had an IC50 value of 8.55 μM, while the IC50 value of 3.6.7-tri-methylester-γ-mangostin was 1.82 μM. Acarbose as a positive control has an IC50 value of 4.48 μM. This shows that modification can increase antidiabetic activity.
Isolation and antidiabetic Activity of Prenylated Xanthones from Pericarp of Mangosteen (Garacinia Mangostana Linn.) Karneg, Syahdam; Fadlan, Arif; Ersam, Taslim
IPTEK Journal of Proceedings Series No 6 (2020): 6th International Seminar on Science and Technology 2020 (ISST 2020) - IN-PRESS
Publisher : Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j23546026.y2020i6.8940

Abstract

The material used in this research was dry powder of pericarp mangosteen (Garcinia mangostana Linn.). which is a family plant of Clusiaceae. This taxa is known as the main source of prenylated xanthones derived from phenolic compounds. The compounds separation process was carried out by maceration method, 8 kg of sample macerated using n-hexane solvent, 90 g of n-hexane extract were produced. The n-hexane extract was fractionated by vacuum liquid chromatography (VLC) using silica gel, eluted by increasing the polarity of the solvent, which is a mixture of n-hexane solvent: dichloromethane (10%, 20%, 30% and 50%), resulting in three combined fractions, namely the first fraction 13,92 g, the second fraction 18,27 g, and the third fraction 23,24 g. The refraction process was then carried out in the third fraction, producing two yellow crystals with melting points respectively, 155-156 °C and 172-173 °C. The structural elucidation method was carried out using UV-Vis, IR, HR-ESI-MS, and NMR spectroscopy techniques. Based on the analysis of spectrum data from two known compounds, 8-deoxygartanin (1) and β-mangostin (2) antidiabetic bioactivity test was carried out by the method of inhibiting the enzyme α-glucosidase in vitro. The test results obtained by compound (1) with an IC50 value of 38,5 μM and compound (2) with an IC50 value of 157,9 μM indicate that the two compounds are included in the inactive category. This is indicated by the IC50 value which is much higher when compared to the acarbose as a positive control with an IC50 value of 4.5 μM.
3,6-dimethyl ester-α-mangostin Compound Modified from Isolate α-mangostin Garcinia Mangostana Linn Khoiriyah Umami; Arif Fadlan; Taslim Ersam
IPTEK Journal of Proceedings Series No 6 (2020): 6th International Seminar on Science and Technology 2020 (ISST 2020)
Publisher : Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j23546026.y2020i6.9184

Abstract

Isolate α-mangostin (1) is a phenolic compound derived from oxygenated and prenylated xanthones and major compounds obtained from the fruit peel of G. mangostana Linn., Which is stated to have inhibitory activity against α-glucosidase enzymes, serves to determine the antidiabetic activity resulting in IC50 value of 29,92 µM, is of the nature moderate to positive control (acarbose) with an IC50 value of 4.55 µM. A modified compound of α-mangostin (1) with acetic anhydride obtained by 3,6-di-methyl ester-α-mangostin (2) derivative showed the inhibitory value of α-glucosidase (IC50 13,89 μM), this value is better than the activity inhibition of α-mangostin (1), but not as active as the positive control value of the acarbose compound. The separation process to obtain α-mangostin isolates from the fruit peel of G. mangostana Linn was obtained by maceration method with ethyl acetate solvent, followed by refraction using a vacuum liquid chromatography (KCV) method over silica gel (Merck 60 G) and eluted using eluent (n-hexane: ethyl acetate) with increasing polarity, to produce as much pure crystal (21.66 g), yield (24%). While the structural characterization of the two compounds was carried out using UV-Vis, IR, HRESIMS, 1H-NMR and 13C-NMR spectroscopic methods, the antidiabetic testing was carried out using the α-glucosidase enzyme inhibition method.
PENDEKATAN IN SILICO DALAM MENYINGKAP POTENSI ANTIKANKER MECIADANOL Arif Fadlan; Tri Warsito; Sarmoko Sarmoko
Jurnal Kimia Riset Vol. 6 No. 2 (2021): Desember
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkr.v6i2.31071

Abstract

Meciadanol merupakan flavanol katekin termetilasi pada posisi C3 yang mampu menghambat pembentukan histamin oleh histidin dekarboksilase. Senyawa ini merupakan target menarik dalam pengembangan agen antikanker karena histamin diketahui terlibat dalam perkembangan kanker. Histamin juga dilaporkan dapat berkaitan dengan death associated protein kinase 1 (DAPK1) yang berhubungan dengan apoptosis. Penelitian ini mempelajari potensi aktivitas antikanker meciadanol terhadap DAPK1 secara in silico. Penambatan molekul terhadap protein DAPK1 (kode 5AUX dan 5AV3) dilakukan dengan Autodock Vina yang dilanjutkan dengan evaluasi sifat fisikokimia dan profil ADMET menggunakan SwissADME dan pkCSM. Nilai afinitas ikatan meciadanol terhadap 5AUX dan 5AV3 masing-masing sebesar -7,4 kkal/mol dan -7,0 kkal/mol. Meciadanol selanjutnya tidak melanggar aturan Lipinski, Ghose, Veber, Egan dan Muegge, dan memiliki profil ADMET yang baik berdasarkan deskriptor evaluasi.
Analisis Sifat Mirip Obat, Prediksi ADMET, dan Penambatan Molekular Isatinil-2-Aminobenzoilhidrazon dan kompleks logam transisi Co(II), Ni(II), Cu(II), Zn(II) Terhadap BCL2-XL Yesaya Reformyada Nusantoro; Arif Fadlan
Akta Kimia Indonesia Vol 5, No 2 (2020)
Publisher : LPPM, Institut Teknologi Sepuluh Nopember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12962/j25493736.v5i2.7881

Abstract

This article reports an drug-likeness analysis, ADMET profile, and molecular docking of isatinyl-2-aminobenzoylhydrazone (ISABH) and its transition metals Co(II), Ni(II), Cu(II), and Zn(II) complexes. SwissADME analysis for drug-likeness indicated that ISABH and Ni-ISABH met all parameters of the Lipinski rule. These compounds also showed good pharmacological criteria by admetSAR for their ADMET prediction. The molecular docking of all compounds against the main regulatory protein for apoptosis BCL-2 (PDB code: 2W3L) revealed that they well-interacted with the protein expressed by binding affinity of -6.1, -8.3; -8.3; -7.5; and -8.5 kcal/mol for ISABH, Cu-ISABH, Co-ISABH, Ni-ISABH, and Zn-ISABH, respectively.
Mengungkap Aktivitas Antikanker Senyawa Dihidrokaempferida secara In Silico Arif Fadlan; Tri Warsito; Sarmoko Sarmoko
Jambura Journal of Chemistry Vol 4, No 1 (2022): February
Publisher : Universitas Negeri Gorontalo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.34312/jambchem.v4i1.11512

Abstract

This study aims to perform molecular docking of dihydrokaempferide and to predict the ADMET profiles of dihydrokaempferide. The molecular docking was conducted on DAPK1 macromolecules (5AUX and 5AV3) by preparation of dihydrokaempferide, preparation of DAPK1, docking simulation of dihydrokaempferide, visualization of docking results, and ADMET analysis. The molecular docking of dihydrokaempferide produced a binding affinity value of -6.9 kcal/mol for 5AUX and of -5.7 kcal/mol for 5AV3. The ADMET prediction indicated dihydrokaempferide had good physicochemical properties according to the criteria of absorption, distribution, metabolism, excretion, and toxicity.
Studi In Silico Potensi Antikanker Senyawa Kaempferida Arif Fadlan; Tri Warsito; Sarmoko Sarmoko
ALCHEMY:Journal of Chemistry Vol 10, No 1 (2022): 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.v10i1.13317

Abstract

 Active compounds as therapeutic agents are mainly found in natural products. Kaempferia pandurata from Kaempferia Genus has been used for the treatment of diseases. K. pandurata contains kaempferol (KMP) which exhibits various biological activities such as anticancer. KMP correlates to death-associated protein kinase 1 (DAPK1) relates to tumor suppression and apoptotic and autophagy mediation. This research aims to evaluate the anticancer potential of kaempferide (a methylated KMP at the C4’ position) against DAPK1 in silico. The research was performed through molecular docking to DAPK1 (5AUX and 5AV3), anticancer activity prediction, drug-likeness analysis, and ADMET (absorption, distribution, metabolism, excretion, and toxicology) evaluation. The binding affinity of kaempferide was -8.0 kcal/mol for 5AUX and 5AV3, respectively. The highest anticancer activity of kaempferide was shown against the prostate carcinoma cell line CWR22R. Kaempferide showed no violation to Lipinski-Veber rule and had good ADMET profile. Keywords: in silico, anticancer, kaempferide  Senyawa aktif dengan potensi terapeutik banyak ditemukan dalam bahan alam. Kaempferia pandurata dari genus Kaempferia telah digunakan dalam pengobatan berbagai penyakit. K. pandurata mengandung kaempferol (KMP) dengan aktivitas biologis beragam, salah satunya adalah antikanker. KMP juga dapat berikatan dengan death-associated protein kinase 1 (DAPK1) yang berhubungan dengan penekanan tumor dan mediasi apoptosis dan autofagi. Penelitian ini mempelajari potensi antikanker kaempferida (KMP yang termetilasi pada posisi C4’) terhadap DAPK1 secara in silico. Penelitian dilakukan melalui penambatan molekular terhadap DAPK1 (5AUX dan 5AV3), perkiraan aktivitas antikanker, analisis drug-likeness, dan prediksi ADMET (absorption, distribution, metabolism, excretion, and toxicology). Afinitas ikatan kaempferida masing-masing sebesar -8,0 kkal/mol untuk 5AUX dan 5AV3. Aktivitas antikanker tertinggi kaempferida ditunjukkan terhadap cell line karsinoma prostat CWR22R. Kaempferida tidak melanggar aturan Lipinski-Veber sesuai analisis drug-likeness dan memiliki profil ADMET yang cukup baik. Kata kunci: in silico, antikanker, kaempferida 
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

Abstract

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

Abstract

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

Abstract

 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
Co-Authors Adi S Purnomo Adi Setyo Purnomo Atika Umi Hanif Cici Muarifah Fahimah Martak Fahimah Martak Fahmi Hidayat Fanni Kurnia Wijaya Fareza, Muhamad Salman Felysia Isman Felysia Isman Gunawan, Triyanda Herdayanto S Putro Herdayanto Sulistyo Putro Joko Setyono Karneg, Syahdam Khoiriyah Umami Kusumawati, Yuly Lukis, Prima Agusti Nur Rahmayanti Afifah Paundra Rizky Pratama Paundra Rizky Pratama Pratiwi Pudjiastuti Rafsanjani, Ega Rocky Maulana Rizky Arief Shobirin Rosanti, Aulia Dewi Saipul Maulana Sarmoko Sarmoko Sekar Cahyo Nurani Sri Fatmawati Sri Fatmawati Syafri Izzat Abidiy Syamsiar, Syamsiar Taslim Ersam Tri Warsito Tri Warsito Tri Warsito Try Mefirwan Rachman Tutik Sri Wahyuni Wahida Annisa Ermadayanti Yesaya Reformyada Nusantoro Yesaya Reformyada Nusantoro Yusuf Syahril Alam Yusuf Syaril Alam Zjahra Vianita Nugraheni