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Fadlan, Arif
Departemen Kimia Fakultas Sains Dan Analitika Data Institut Teknologi Sepuluh Nopember
Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Education Energy Engineering Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences Other

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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.
Bioinformatics Analysis of Rho GTP-ase Activating Protein 35 (ARHGAP35) in Breast Cancer Migration Dicky Rizky Febrian; Joko Setyono; Muhamad Salman Fareza; Nur Amalia Choironi; Arif Fadlan; Sarmoko Sarmoko
Indonesian Journal of Cancer Chemoprevention Vol 12, No 3 (2021)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev12iss3pp161-169

Abstract

Breast cancer is a second deadly cancer after lung cancer worldwide. Progression of cancer is driven by mutated cancer drive gene such as ARHGAP35. This study aims to analyze the role of ARHGAP35 in the growth and development of breast cancer cells. ARHGAP35 expression level was analyzed using Oncomine (p-value<1E-4; gene rank top 10%). Overall survival (OS) and disease-free survival (DFS) were evaluated by using GEPIA (median cutoff; HR displayed with 95% CI). STRING was used for analyzing the protein-protein interaction network, while WEBGESTALT for KEGG pathway and gene ontology (GO) of ARHGAP35 and associated proteins and cBioPortal for gene mutation. ARHGAP35 was overexpressed in several types of breast cancer, namely invasive ductal breast carcinoma (IDC), invasive ductal and lobular breast carcinoma (IDLC), invasive lobular breast carcinoma (ILC), male breast carcinoma, and mixed ductal and lobular carcinoma (MDLC). High expression of ARHGAP35 had significantly lower OS (p=0.045) compared to low expression of ARHGAP35 and the difference in DFS was not significant (p=0.98). ARHGAP35 interacted with RHOA, RHOB, RHOC, RHOD, RASA1, RND1, RAC1, CDC42, FYN and SRC. KEGG pathway and GO analysis showed that these proteins are highly involved in actin-based processes through adherent junction, axon guidance, focal adhesion, regulation of actin cytoskeleton, and tight junction. Mutation rate analysis showed 34 missense, 29 truncating, 3 fusion, and 1 in frame on ARHGAP35. Taken together, ARHGAP35 may involve in the growth and development of breast cancer through regulation of actin cytoskeleton pathway.Keywords: ARHGAP35, breast cancer, KEGG pathway, mutation rate, actin cytoskeleton.
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.
The Effect of Energy Minimization on The Molecular Docking of Acetone-Based Oxindole Derivatives Arif Fadlan; Yesaya Reformyada Nusantoro
JKPK (Jurnal Kimia dan Pendidikan Kimia) Vol 6, No 1 (2021): JKPK (Jurnal Kimia dan Pendidikan Kimia)
Publisher : Program Studi Pendidikan Kimia FKIP Universitas Sebelas Maret

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/jkpk.v6i1.45467

Abstract

In silico study by molecular docking, drug discovery, and virtual screening are useful for obtaining compounds with promising biological activity. The force fields energy minimization in molecular docking is the overall process to produce better geometry estimation and ligand-receptor affinity. In this study, the divide and conquer algorithm based on the Mikowski matrix in MarvinSketch and the conjugate gradient algorithm of Open Babel were used to minimise acetone-based oxindole derivatives in indoleamine 2,3-dioxygenase 1 (IDO1). The results showed that the binding energy produced by MarvinSketch was generally better than the binding energy obtained with Open Babel. The visualization of molecular docking results indicated that the poses and hydrogen bonding, halogen bonding and π-π interactions are different between MarvinSketch, Open Babel, and no energy minimization. The results revealed that energy minimization affects the molecular docking results. 
Molecular Docking of 6-shogaol and Curcumin on DNMT1 and LSD1 As Potential Agents for Thalassemia Treatment Joko Setyono; Sekar Cahyo Nurani; Muhamad Salman Fareza; Arif Fadlan; Sarmoko Sarmoko
JKPK (Jurnal Kimia dan Pendidikan Kimia) Vol 6, No 3 (2021): JKPK (Jurnal Kimia dan Pendidikan Kimia)
Publisher : Program Studi Pendidikan Kimia FKIP Universitas Sebelas Maret

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/jkpk.v6i3.54346

Abstract

Beta-thalassemia therapy is developed by increasing γ-globin production which binds to α-globin to form haemoglobin fetal (HbF). Meanwhile, DNA methyltransferase 1 (DNMT1) and lysine specific demethylase 1 (LSD1) play an important role in silencing the HbF gene by inhibiting the production of HbF and inducing haemoglobin subunit alpha (HbA) expression. 6-Shogaol and curcumin induce HbF by inhibiting signal transducer and activator of transcription 3 (STAT3) expression. Therefore, this study predicts the interaction between 6-shogaol and curcumin on DNMT1 and LSD1. The protein structure of DNMT1 (3SWR) and LSD1 (6KGP) was prepared by removing the water molecules, while the validation step was performed by separating protein from native ligands (sinefungin for 3SWR and flavine-adenine dinucleotide (FAD) for 6KGP) in new protein data bank files. Furthermore, the protein was docked with a native ligand to obtain grid box coordinates, while the root means standard deviation (RMSD) was calculated from the conformation results of the validation process. 6-Shogaol and curcumin were docked with coordinates of the validation results, and the best conformation was visualized with Discovery Studio. The validation step results in the RMSD value of 0.861Å and 1.410Å for DNMT1 and LSD1, respectively. The binding affinity of 6-shogaol and curcumin on DNMT1 was -6.5 kcal/mol and -8.0 kcal/mol, respectively. Furthermore, the binding affinity of 6-shogaol and curcumin on LSD1 was -8.2 kcal/mol and -10.1 kcal/mol, respectively. Amino acid residues found in DNMT1 interaction include Gly1147, Phe1145, Glu1168, Asn1278, Pro1225, Leu1151, Val1580, Ala1579, Asn1578, Trp1170, and Ala1579; meanwhile, Val288, Ser289, Arg310, Gly285, Thr624, Leu659, Lys661, Arg316, Leu625, Tyr761, Trp751, Gly330, and Leu659 were found in LSD1. This study showed that curcumin has the potential to inhibit DNMT1 as well as LSD1 proven by lower bonding energy and stronger bond types compared to sinefungin and FAD native ligands and other DNMT1 and LSD1 inhibitors.
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 
Co-Authors Adi S Purnomo Adi Setyo Purnomo Atika Umi Hanif Cici Muarifah Dicky Rizky Febrian Fahimah Martak Fahimah Martak Fahmi Hidayat Fanni Kurnia Wijaya Felysia Isman Felysia Isman Gunawan, Triyanda Herdayanto S Putro Herdayanto Sulistyo Putro Joko Setyono Joko Setyono Karneg, Syahdam Khoiriyah Umami Kusumawati, Yuly Muhamad Salman Fareza Muhamad Salman Fareza Nur Amalia Choironi 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 Sugeng, Santoso Syafri Izzat Abidiy 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