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All Journal Jurnal Ilmiah Farmasi JURNAL KIMIA SAINS DAN APLIKASI Pharmaciana: Jurnal Kefarmasian Media Farmasi : Jurnal Ilmu Farmasi (Journal Of Pharmaceutical Science) Biogenesis: Jurnal Ilmiah Biologi Journal of Biomedicine and Translational Research The Journal of Pure and Applied Chemistry Research Jurnal Riset Kimia Global Medical and Health Communication Pharmacon Pharmascience JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) Jurnal Biodjati ALCHEMY Jurnal Penelitian Kimia BIOEDUSCIENCE JRST (Jurnal Riset Sains dan Teknologi) Majalah Farmasi dan Farmakologi (Trends in Pharmacy and Pharmaceutical Sciences) Pharmacology and Clinical Pharmacy Research JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Inovasi Hasil Pengabdian Masyarakat (JIPEMAS) Molekul: Jurnal Ilmiah Kimia Jurnal Mandala Pharmacon Indonesia Jurnal Ilmiah Farmasi Farmasyifa Jurnal Ilmiah Farmako Bahari Poltekita: Jurnal Pengabdian Masyarakat Jurnal Riset Farmasi Pharmaceutical Sciences and Research (PSR) Makara Journal of Science Bandung Conference Series: Pharmacy Borneo Journal of Pharmacy al Kimiya : Jurnal Ilmu Kimia dan Terapan Indonesian Journal of Chemical Science Journal of Tropical Pharmacy and Chemistry Jurnal Sains dan Kesehatan Jurnal Info Kesehatan

Taufik Muhammad Fakih

Prodi Farmasi, Fakultas Matematika Dan Ilmu Pengetahuan Alam, Universitas Islam Bandung

Author-ID : 1562230

Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Dentistry Earth & Planetary Sciences Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Physics Public Health Other

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Dermaseptin-Based Antiviral Peptides to Prevent COVID-19 through In Silico Molecular Docking Studies against SARS-CoV-2 Spike Protein Fakih, Taufik Muhammad
Pharmaceutical Sciences and Research Vol. 7, No. 4
Publisher : UI Scholars Hub

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A pandemic coronavirus disease of 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has now been declared a global pandemic by the World Health Organization. The search for new drugs, especially by utilizing antiviral peptides is a very potential area. Through this study, protein-peptide docking and protein-protein docking simulations were conducted using in silico methods to identify, evaluate, and explore the molecular affinity and interaction of dermaseptin peptide molecules produced by frogs of the genus Phyllomedusa against the SARS-CoV-2 spike protein macromolecule, and its effect on attachment to the surface of the ACE-2 (Angiotensin Converting Enzyme-2) receptor. Protein-peptide docking simulation results show that dermaseptin-S9 peptide molecule has the best affinity to the active site of SARS- CoV-2 spike protein macromolecule binding site, with a binding free energy value of −792.93 kJ/mol. Then the results of protein-protein docking simulations proved that dermaseptin-S9 peptide molecule was able to prevent the attachment of SARS-CoV-2 spike protein to the surface of the ACE-2 receptor, with a total energy value of 517.85 kJ/mol. Therefore, it is hoped that dermaseptin-S9 peptide molecule can be further studied in the development of novel antiviral peptide candidates for the control of COVID-19 infectious disease.

Comprehensive In Silico Analysis of Christinin Molecular Behaviour from Ziziphus spina-christi Leaves on Propionibacterium acnes Darusman, Fitrianti; Fakih, Taufik Muhammad
Pharmaceutical Sciences and Research Vol. 8, No. 1
Publisher : UI Scholars Hub

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The role of in silico studies in the discovery of new drugs is very important and interesting in the recent years, where the results can be used as confirmation of the results of in vitro tests carried out experimentally in the laboratory. One of the herbal ingredients is Ziziphus spina-christi leaves with effective antibacterial activity, such as for acne-causing bacteria, namely Propionibacterium acnes. This is because it contains main secondary metabolites with saponins as the major components which contain christinin as its active compound. There are four known types of christinin, namely christinin-A, christinin-B, christinin-C, and christinin-D. In this study, the molecular interaction of the christinin compound was tested to predict its affinity for Propionibacterium acnes compared to clindamycin, as well as to determine the level of safety on the skin so that it can be applied as a topical anti-acne dosage form. In silico studies, including molecular docking and toxicity prediction, were used to assess the activity of four molecules of the christinin compound on c-Jun N-terminal kinase (JNK) macromolecules. The christinin molecules form a strong and stable molecular interaction with the active site of the binding of c-Jun N-terminal kinase (JNK) macromolecules. Interestingly, the christinin compound molecules also has a fairly good level of safety based on the three identified parameters. Based on this results christinin compound molecules has potential to be developed as c-Jun N-terminal kinase (JNK) inhibitors candidate to control of skin infections caused by Propionibacterium acnes which has potential as a topical anti-acne.

Insights into Molecular Interaction of Flavonoid Compounds in Citrus Peel Bound to Collagenase and Elastase Enzymes: A Computational Study Priani, Sani Ega; Fakih, Taufik Muhammad
Pharmaceutical Sciences and Research Vol. 8, No. 2
Publisher : UI Scholars Hub

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Citrus peels contain various phytochemical active compounds such as flavonoids that are useful for antiaging cosmetic products. This study was conducted to identify the anti-collagenase and anti-elastase activities of flavonoid compounds in citrus peel and to determine the molecular interaction mechanism using the molecular docking method. The study was carried out through several stages, including preparation of enzyme macromolecules, preparation of flavonoid compound molecules, validation of molecular docking, identification of binding-free energy, visualization of interaction conformations, and predictions of molecular skin toxicity. The result showed that the flavonoid compounds in citrus peel (hesperidin, naringin, nobiletin, and tangeretin) could bind to collagenase and elastase enzymes. Naringin has the highest affinity for the collagenase enzyme with the binding-free energy of −9.52 kcal/mol, while nobiletin has the highest affinity for the elastase enzyme with the binding-free energy of −6.44 kcal/mol. Compared to EGCG (epigallocatechin gallate), the flavonoid compounds have a lower affinity for the collagenase enzyme but a higher affinity for elastase enzymes. Hydrogen bonds and the hydrophobic interactions dominate the interaction between citrus peel’s flavonoids against the enzymes. When applied to the skin, flavonoid compounds are predicted to have no risk of skin toxicity. The flavonoid compounds of citrus peels are expected to have anti-collagenase and anti-elastase activities.

Self-Assembly of Black Cumin Oil-Based Nanoemulsion on Various Surfactants: A Molecular Dynamics Study Hidayat, Aulia Fikri; Fakih, Taufik Muhammad
Makara Journal of Science Vol. 25, No. 4
Publisher : UI Scholars Hub

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Black cumin is commonly used as traditional medicine due to its wide range of pharmacological potential. Black cumin oil (BCO) was often prepared as nanoemulsion to improve its solubility, stability, and bioavailability. This study was conducted to investigate the molecular behavior as well as structural evolution of BCO-surfactant systems during self-assembly micellization using molecular dynamics (MD) simulations. Several BCO constituents and variations of surfactants were employed to model BCO-surfactant systems. 50 ns of MD simulations were performed to elucidate their evolution of structures and physicochemical properties during formation. Results showed that BCO-tween20 and BCO-lecithin were able to form spherical-shaped micelles with the effective radii of 10.20 and 8.67 nm at the end of the simulation. Also, from the root mean square deviation and radius of gyration profile, it is showed that BCO-tween20 system was able to maintain the stability of its structure throughout the simulation. Results also revealed that self-assembly of BCO-surfactant systems were exothermic processes, confirming spontaneous nature upon formation

Identifikasi Epitop Sel-T COVID-19 terhadap Reseptor Imun TLR-2 (Toll-like Receptor-2) untuk Pengembangan Vaksin Berbasis Peptida Ridwan Wijaya; Aulia Fikri Hidayat; Taufik Muhammad Fakih
Bandung Conference Series: Pharmacy Vol. 2 No. 2 (2022): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Abstract. The coronavirus outbreak that is sweeping the world is a serious challenge for the international health system. Overcoming the lack of information regarding experimental data, tools and even understanding of the body's immune response to SARS-CoV2, it is necessary to take effective steps to anticipate the spread and control the COVID-19 pandemic. Therefore, a COVID-19 epitope T-cell protein-peptida docking simulation against the TLR-2 (Toll-like Receptor-2) immune receptor target with the PDB code 2Z80 computationally was carried out in order to add dry laboratory data information, anticipate contact and crowds so as to minimize the spread of the SARS-CoV2 outbreak. There are several bioactive peptidas that are potential candidates for SARS-CoV2 vaccines such as bioactive peptidas FLAFVVFLL, FVLAAVYRI, FVVFLLVTL, VLLFLAFVV and YVYSRVKNL. This study aims to identify and evaluate the molecular interactions that occur between bioactive peptida molecules and TLR-2 enzyme macromolecules with PDB code 2Z80 using in-silico protein-peptida-based molecular docking method. Bioactive peptida sequence modeling using PEP-FOLD software. Furthermore, the best conformation was selected to be used in the study of interactions with TLR-2 macromolecules using the HPEPDock software. Further exploration was carried out on the results of molecular interactions formed using the BIOVIA Discovery Studio 2019 software. Based on the results from molecular anchoring, the bioactive peptida FLAFVVFLL had the best affinity for TLR-2 macromolecules (PDB code 2Z80) with a bond free energy value of -155,194 kJ/mol. So it can be concluded that the bioactive peptida is predicted to be used as a candidate for TLR-2 enzyme inhibitor. Abstrak. Wabah virus corona yang sedang melanda dunia ini merupakan suatu tantangan yang serius bagi sistem kesehatan internasional. Mengatasi kurangnya informasi mengenai data eksperimental, alat bahkan pemahaman mengenai respons imun tubuh terhadap SARS-CoV2 diperlukan langkah yang efektif agar mengantisipasi penyebaran sekaligus mengendalikan pandemic COVID-19. Maka dari itu dilakukan simulasi docking protein-peptida sel-T epitope COVID-19 terhadap target reseptor imun TLR-2 (Toll-like Receptor-2) dengan kode PDB 2Z80 secara komputasi agar menambahkan informasi data laboratorium kering, mengantisipasi kontak dan kerumunan sehingga meminimalisir penyebaran wabah SARS-CoV2. Terdapat beberapa peptida bioaktif yang berpotensi sebagai kandidat vaksin SARS-CoV2 seperti peptida bioaktif FLAFVVFLL, FVLAAVYRI, FVVFLLVTL, VLLFLAFVV dan YVYSRVKNL. Penelitian ini bertujuan mengidentifikasi dan mengevaluasi interaksi molekuler yang terjadi antara molekul peptida bioaktif dengan makromolekul enzim TLR-2 dengan kode PDB 2Z80 menggunakan metode penambatan molekuler berbasis protein-peptida secara in-silico. Pemodelan sekuensi peptida bioaktif dengan menggunakan perangkat lunak PEP-FOLD. Selanjutnya dipilih konformasi terbaik untuk digunakan pada studi interaksi terhadap makromolekul TLR-2 dengan menggunakan perangkat lunak HPEPDock. Dilakukan eksplorasi lebih lanjut terhadap hasil interaksi molekuler yang terbentuk dengan menggunakan perangkat lunak BIOVIA Discovery Studio 2019. Berdasarkan hadil dari penambatan molekuler, ppeptida bioaktif FLAFVVFLL memiliki afinitas yang paling baik terhadap makromolekul TLR-2 (kode PDB 2Z80) dengan nilai energi bebas ikatan -155,194 kJ/mol. Sehingga dapat disimpulkan, peptida bioaktif tersebut diprediksi dapat digunakan sebagai kandidat inhibitor enzim TLR-2.

Uji In-Silico Aktivitas Antikanker Paru Senyawa Vanilloid pada Jahe Merah (Zingiber officinale Roscoe.) terhadap Epidermal Growth Factor Receptor (Egfr) Exon 20 Syahrizal Nazala; Diar Herawati; Taufik Muhammad Fakih
Bandung Conference Series: Pharmacy Vol. 2 No. 2 (2022): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Abstract. The anticancer activity of vanilloid compounds in red ginger is thought to have an interaction with the Epidermal Growth Factor Receptor (EGFR) Exon 20 which affects the growth of lung cancer cells. The purpose of this study was to observe the interaction of vanilloid compounds with EGFR Exon 20 and to predict the activity, absorption, distribution and toxicity of vanilloid compounds. All test compounds were optimized by Gauss View software version 5.0.8 and Gaussian version 09, then molecular docking simulations were carried out as well as absorption, distribution and toxicity predictions. Of the 7 vanilloid compounds that were docked, hexahydrocurcumin showed potential as an anticancer compound. Hexahydrocurcumin is declared to meet the requirements of the Lipinski Rule of Five, which means it has good bioavailability. Prediction of absorption and distribution includes the percentage values of Human Intestinal Absorption (HIA), human colon adenocarcinoma (Caco-2), and Plasma Binding Protein (PPB). Toxicity test showed that hexahydrocurcumin compound was mutagenic but not carcinogenic. The molecular docking simulation results showed that the hexahydrocurcumin compound had a better affinity for EGFR Exon 20 compared to other vanilloid compounds. Visualization results showed that hexahydrocurcumin compounds had interactions with amino acid residues Lys129, Leu83, Thr165, Ile10, Asp145, Asp86, Gln31, Phe80, Gln85 and Ala144. The results showed that the hexahydrocurcumin compound had anti-lung cancer candidate activity to EGFR Exon 20 receptor. Abstrak. Aktivitas antikanker senyawa vanilloid pada jahe merah diduga memiliki interaksi dengan Epidermal Growth Factor Receptor (EGFR) Exon 20 yang berperaruh terhadap pertumbuhan sel kanker paru. Tujuan penelitian ini adalah untuk melihat interaksi senyawa vanilloid terhadap EGFR Exon 20 dan mendapatkan prediksi aktivitas, absorpsi, distribusi serta toksisitas senyawa vanilloid. Semua senyawa uji dioptimasi dengan software Gauss View versi 5.0.8 dan Gaussian versi 09 kemudian dilakukan simulasi molecular docking serta prediksi absorpsi, distribusi dan toksisitasnya. Dari 7 senyawa vanilloid yang di dockingkan, hexahydrocurcumin menunjukan potensi sebagai senyawa untuk antikanker. Hexahydrocurcumin dinyatakan memenuhi aturan Lipinski’s Rule of Five yang berarti memiliki bioavailabilitas yang baik. Prediksi absorpsi dan distribusi meliputi nilai persentase Human Intestinal Absorption (HIA), human colon adenocarcinoma (Caco-2), dan Protein Plasma Binding. Pengujian toksisitas menunjukkan bahwa senyawa hexahydrocurcumin bersifat mutagenik namun tidak karsinogenik. Hasil simulasi molecular docking menunjukkan bahwa senyawa hexahydrocurcumin memiliki afinitas yang lebih baik terhadap EGFR Exon 20 dibandingkan dengan senyawa vanilloid lainnya. Hasil visualisasi menunjukkan bahwa senyawa hexahydrocurcumin memiliki interaksi dengan residu asam amino Lys129, Leu83, Thr165, Ile10, Asp145, Asp86, Gln31, Phe80, Gln85 dan Ala144. Hasil yang didapat menunjukkan bahwa senyawa hexahydrocurcumin memiliki potensi untuk dijadikan kandidat anti kanker paru terhadap reseptor EGFR Exon 20.

Uji Aktivitas In Silico Senyawa Amritoside, Tinosporaside dan Turunannya sebagai Kanditat Senyawa Annisa Fitriyani Suryana; Hilda Aprilia; Taufik Muhammad Fakih
Bandung Conference Series: Pharmacy Vol. 2 No. 2 (2022): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Abstract. Diabetes Mellitus (DM) is a group of metabolic diseases characterized by a disturbance in insulin function that causes an increase in blood glucose levels (hyperglycemia). The -glucosidase receptor is a receptor that plays a role in the treatment of diabetes mellitus. This study aims to test the activity of compounds amritoside C, amritoside D, amritoside D tetraacetate, tinosponone, tinosporaside in brotowali (Tinospora cordifolia) in silico approach and to find out which compounds have the most potential as antidiabetic. The research was conducted by identifying the physicochemical properties of the test compounds using the swissADME server. After that, geometry optimization was carried out using Gaussian 09. Macromolecular preparation was carried out using the BIOVIA Discovery Studio 2021 software. Furthermore, the validation of the docking method and simulation of the molecular docking method used MGLTools 1.5.6 software with AutoDock Tools 4.2. The molecular docking results were then visualized using the BIOVIA Discovery Studio 2021 software. The toxicity test of the test compounds used Toxtree version 3.1.0 and through the PreADMET website. Based on the value of the free bond energy (ΔG) of Amritoside C compound which is -8.78 kcal/mol and the value of inhibition constant is 0.36 micromolar (µM), Amritoside D compound is -8.85 kcal/mol and the value of inhibition constant is 0.32 micromolar. (µM), Amritoside D Tetraacetate compound was -8.07 kcal/mol and the value of inhibition constant was 1.21 micromolar (µM), Tinosponone compound was -6.57 kcal/mol and the inhibition constant was 15.4 micromolar (µM), Tinosporaside compound is -9.04 kcal/mol and the value of inhibition constant (Ki) is 0.23 micromolar (µM), natural ligand is -6.16 kcal/mol and the value of inhibition constant is 30.28 micromolar (µM). The conclusion of this study is that the tinosporaside compound has the best affinity among the four other test compounds and a natural ligand (acarbose) which is -9.04 kcal/mol and the value of the inhibition constant (Ki) is 0.23 micromolar (µM), indicating that Tinosporaside has the potential to be used as as a candidate for type 2 antidiabetic compounds through the mechanism of -glucosidase inhibition. Abstrak. Diabetes Mellitus (DM) adalah suatu kelompok penyakit metabolik yang ditandai dengan adanya gangguan pada fungsi insulin yang menyebabkan meningkatnya kadar glukosa dalam darah (Hiperglikemia). Reseptor α-glucosidase adalah reseptor yang berperan dalam pengobatan diabetes mellitus. Penelitian ini bertujuan untuk melakukan pengujian aktivitas senyawa amritoside C, amritoside D, amritoside D tetraacetate, tinosponone, tinosporaside pada brotowali (Tinospora Cordifolia) pendekatan secara in silico serta mengetahui senyawa yang paling berpotensi sebagai antidiabetes. Penelitian dilakukan dengan mengidentifikasi sifat fisikokimia senyawa uji menggunakan sever swissADME. Setelah itu dilakukan optimasi geometri menggunakan Gaussian 09. Preparasi makromolekul dilakukan menggunakan software BIOVIA Discovery Studio 2021. Selanjutnya, validasi metode docking dan simulasi metode molecular docking menggunakan software MGLTools 1.5.6 dengan AutoDock Tools 4.2. Hasil molecular docking kemudian divisualisasi dengan menggunakan software BIOVIA Discovery Studio 2021. Uji toksisitas senyawa uji menggunakan Toxtree versi 3.1.0 dan melalui website PreADMET. Berdasarkan nilai energi bebas ikatan (ΔG) senyawa Amritoside C sebesar -8,78 kkal/mol dan nilai konstanta inhibisi 0,36 mikromolar (µM), senyawa Amritoside D sebesar -8,85 kkal/mol dan nilai konstanta inhibisi 0,32 mikromolar (µM), senyawa Amritoside D Tetraacetate sebesar -8,07 kkal/mol dan nilai konstanta inhibisi 1,21 mikromolar (µM), senyawa Tinosponone sebesar -6,57 kkal/mol dan nilai konstanta inhibisi 15,4 mikromolar (µM), senyawa Tinosporaside sebesar -9,04 kkal/mol dan nilai konstanta inhibisi (Ki) 0,23 mikromolar (µM), ligan alami sebesar -6,16 kkal/mol dan nilai konstanta inhibisi 30,28 mikromolar (µM). Kesimpulan penelitian ini senyawa tinosporaside memiliki afinitas paling baik diantara keempat senyawa uji lainnya dan ligan alami (acarbose) yaitu sebesar -9,04 kkal/mol dan nilai konstanta inhibisi (Ki) 0,23 mikromolar (µM), menunjukan senyawa Tinosporaside berpotensi untuk dijadikan sebagai kandidat senyawa antidiabetes tipe 2 melalui mekanisme penghambatan α-glucosidase.

Studi In Silico Senyawa Asiatikosida H dan I pada Centella asiatica sebagai Senyawa Neuroprotektor Trully Nouval Larasati; Hilda Aprilia Wisnuwardhani; Taufik Muhammad Fakih
Bandung Conference Series: Pharmacy Vol. 2 No. 2 (2022): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Abstract. Alzheimer’s is a neurodegenerative disease characterized by a gradual decline in cognitive function and it leads cause of dementia in the world. To prevent cognitive function decline in patients with Alzheimer’s disease, Asiaticoside compounds in Centella asiatica can be used as an alternative to provide neuroprotective effects. Acetylcholinesterase (AChE) is an important target in pathogenesis of Alzheimer’s disease. This enzyme plays a role in break down acetylcholine as a neurotransmitter. The purpose of this study was to determine the activity of Asiaticoside H and I in inhibiting acetylcholinesterase (AChE) through an in silico approach. In this study, identification of the physicochemical properties of Asiaticoside compounds was carried out using the SwissADME website. Furthermore, Asiaticoside compounds was optimized using Gaussian version 09®. Then a molecular docking simulation of Asiaticoside compounds towards the acetylcholinesterase (AChE) was carried out using MGL Tools version 1.5.6 which has been equipped with Autodock Tools version 4.2. The toxicity prediction of Asiaticoside compounds was carried out using Toxtree version 3.1.0 and Pre-ADMET. Docking simulation results showed that the compound with the lowest binding energy is Asiaticoside E and the best inhibitory activity towards acetylcholinesterase receptor is Asiaticoside D. It can be concluded that the new compounds of Asiaticoside namely Asiaticoside H and I had potential as acetylcholinesterase inhibitors. However, the two new compounds has lower activity and interactions compared to other Asiaticoside derivates. Abstrak. Alzheimer merupakan salah satu penyakit neurodegeneratif yang ditandai dengan penurunan fungsi kognitif secara bertahap dan menjadi penyebab utama demensia di dunia. Untuk mencegah penurunan fungsi kognitif pada penderita penyakit Alzheimer, senyawa Asiatikosida pada tanaman pegagan (Centella asiatica) dapat dijadikan alternatif untuk memberikan efek neuroprotektif. Asetilkolinesterase (AChE) merupakan target penting dalam patogenesis penyakit Alzheimer. Enzim ini berperan memecah asetilkolin sebagai neurotransmitter. Tujuan dilakukannya penelitian ini yaitu untuk mengetahui aktivitas dari senyawa Asiatikosida H dan I dalam menghambat asetilkolinesterase (AChE) melalui pendekatan in silico. Pada penelitian ini dilakukan identifikasi sifat fisikokimia pada senyawa Asiatikosida menggunakan website SwissADME. Selanjutnya senyawa Asiatikosida dilakukan optimasi menggunakan Gaussian 09®. Simulasi molecular docking senyawa uji Asiatikosida terhadap reseptor asetilkolinesterase (AChE) dilakukan dengan menggunakan software MGL Tools 1.5.6 yang telah dilengkapi dengan Autodock Tools versi 4.2. Uji toksisitas dilakukan menggunakan software Toxtree versi 3.1.0 dan website Pre-ADMET. Hasil simulasi docking menunjukkan bahwa senyawa dengan nilai energi bebas ikatan terendah adalah Asiatikosida E dan aktivitas penghambatan pada reseptor asetilkolinesterase (AChE) yang paling baik adalah Asiatikosida D. Hasil penelitian menunjukkan bahwa senyawa Asiatikosida H dan I berpotensi untuk dijadikan sebagai inhibitor asetilkolinesterase, namun aktivitas dan interaksi yang dihasilkan lebih rendah dibandingkan dengan turunan senyawa Asiatikosida yang lainnya.

Simulasi Pengembangan Obat Baru pada Senyawa Apigenin, Curcumin, Fisetin, Naringenin dan Silibinin terhadap Protein Target Phosphoinositide 3-Kinases (PI3-Ks) secara In Silico Sylvie Kurniasih; Ridwan Wijaya; Dina Mulyanti; Taufik Muhammad Fakih
Bandung Conference Series: Pharmacy Vol. 2 No. 2 (2022): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Abstract. The discovery and development of new drugs starts from the selection of drug work targets, then continues with the determination of compounds and performance predictions based on their chemical structure using in silico, followed by pre-clinical testing in vitro and in vivo, as well as clinical trials in humans to see the drug's response to the body. This study aims to determine whether the compounds apigenin, curcumin, fisetin, naringenin and silibinin can be developed into new drugs using in silico tests. The method used in this study was an in silico test using docking. Testing begins with the determination of the physicochemical properties of the test compound, it is known that 4 compounds other than silibinin meet the requirements of the Lipinski Rule of Five. Then the preparation process of the molecular structure on the website rscb.org obtained results in accordance with the RMSD value of the PI3-Ks receptor of 0.67A, where the smaller the RMSD value, the closer the position is to the natural ligand. Then continued with the docking simulation between the PI3-Ks receptor and the test compound, the docking results are that in apigenin compounds there are 11 non-bond interactions, in curcumin compounds there are 8 non-bond interactions, in fisetin compounds there are 15 non-bond interactions, in naringenin compounds there are 7 non-bond interactions and in silibinin compounds there are 9 on-bond interactions. Then tested for toxicity, which has a moderate / medium risk, so it needs to be considered if it is going to be used as a new drug. Abstrak. Penemuan dan pengembangan obat baru dimulai dari seleksi target kerja obat, kemudian dilanjutkan dengan penentuan senyawa dan prediksi kinerja berdasarkan stuktur kimianya menggunakan in silico, dilanjutkan dengan pengujian pra klinis secara in vitro dan in vivo, serta uji klinis pada manusia untuk melihat respon obat terhadap tubuh. Penelitian ini bertujuan untuk mengetahui apakah senyawa apigenin, curcumin, fisetin, naringenin dan silibinin dapat dikembangkan menjadi obat baru menggunakan uji in silico. Metode yang digunakan pada penelitian ini yaitu uji in silico menggunakan docking. Pengujian diawali dengan penentuan sifat fisikokimia senyawa uji diketahui bahwa 4 senyawa selain silibinin memenuhi syarat Lipinski Rule of Five. Kemudian dilakukan proses preparasi struktur molekul pada website rscb.org didapatkan hasil yang sesuai dengan nilai RMSD reseptor PI3-Ks sebesar 0.67A, dimana semakin kecil nilai RMSD maka semakin dekat posisinya dengan ligan alaminya. Lalu dilanjutkan dengan simulasi docking antara reseptor PI3-Ks dengan senyawa uji, hasil docking yaitu pada senyawa apigenin terdapat 11 interaksi non-bond, pada senyawa curcumin terdapat 8 interaksi non-bond, pada senyawa fisetin terdapat 15 interaksi non-bond, pada senyawa naringenin terdapat 7 interaksi non-bond dan pada senyawa silibinin terdapat 9 interaksi on-bond. Kemudian diuji toksisitasnya yakni memiliki resiko sedang/menengah, sehingga perlu dipertimbangkan jika akan dijadikan obat baru.

Uji In Silico Aktivitas Senyawa Betanin dan Turunannya terhadap Aldose Reduktase dalam Pencegahan Komplikasi Diabetes Firliani Dwiputri; Diar Herawati; Taufik Muhammad Fakih
Bandung Conference Series: Pharmacy Vol. 2 No. 2 (2022): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Abstract. Diabetes mellitus is a metabolic disorder disease characterized by hyperglycemia. Diabetes mellitus can cause complications that can lead to death. Aldose reductace is an enzyme involved in the pathogenesis of diabetes complications. Betanin compounds and their derivatives contained in red beet plants can be an alternative in preventing diabetes complications. The purpose of this study was to examine the activity of betanin and its derivatives against aldose reductase in the prevention of diabetes complications using In Silico method. In this study, identification of the physicochemical properties structure of betanin and its derivatives using the Swiss ADME website. After that, optimization was carried out using the Gauss View software version 5.0.8 and Gaussian version 09. Next, a docking simulation of the test compound was carried out on the aldose reductase receptor which had previously been separated with a comparison ligand and validated using the MGL Tools 1.5.6 software which was equipped with the Autodock Tools version. 4.2. The results showed that the compound 15-decarboxy-betanin was the test compound that had the most potential in preventing diabetes complications. However, when viewed from the interaction results, 17-decarboxy-betanin and 2,17-bidecarboxy-betanin compounds can also have the potential to prevent diabetes complications. So it is recommended to conduct research with the structure of the test compound engineered with the QSAR approach to increase its interaction and further research with molecular dynamics to add a function of time to the interaction. Abstrak. Diabetes melitus merupakan suatu penyakit gangguan metabolisme yang ditandai dengan hiperglikemia. Diabetes melitus dapat menimbulkan komplikasi yang dapat menyebabkan kematian. Aldose reduktase merupakan enzim yang terlibat dalam patogenesis komplikasi diabetes. Senyawa betanin dan turunannya yang terdapat pada tanaman bit merah dapat menjadi alternatif dalam mencegah komplikasi diabetes. Tujuan penelitian ini yaitu untuk melihat aktivitas senyawa betanin dan turunannya terhadap aldose reduktase dalam pencegahan komplikasi diabetes secara In Silico. Penelitian ini dilakukan dengan identifikasi sifat fisikokimia struktur senyawa betanin dan turunannya menggunakan website SwissADME. Setelah itu dilakukan optimasi dengan menggunakan software Gauss View versi 5.0.8 dan Gaussian versi 09. Selanjutnya dilakukan simulasi docking senyawa uji terhadap reseptor aldose reduktase yang sebelumnya sudah dipisahkan dengan ligan pembanding dan divalidasi menggunakan software MGL Tools 1.5.6 yang dilengkapi dengan Autodock Tools versi 4.2. Hasil penelitian menunjukan bahwa senyawa 15-decarboxy-betanin merupakan senyawa uji yang paling berpotensi dalam mencegah komplikasi diabetes. Tetapi jika dilihat dari hasil interaksi yang terjadi senyawa 17-decarboxy-betanin, dan 2,17-bidecarboxy-betanin juga dapat berpotensi dalam pencegahan komplikasi diabetes. Sehingga disarankan untuk melakukan penelitian dengan struktur senyawa uji yang direkayasa dengan pendekatan QSAR untuk meningkatkan interaksinya dan dilakukan penelitian lebih lanjut dengan dinamika molekular untuk menambah fungsi waktu pada interaksinya.

Co-Authors Abdillah, Nur Islami Vikri Adryan Fristiohady Akbar, Nabila Hadiah Akmal Syihabuddin Aksar, M Aldhiya Nurshafa Huwaida Alivia Dyanira Andita, Felia Rahma Cahya Anggi Arumsari Annisa Fitriyani Suryana Annisa Meilani Annisa Meilani Annisa Rahmah Furqaani Arfan Arfan Arfan, Aulia Rhamadani Arfan, Aulia Rhamdani Arini Nabila Putri Asikin, Asyhari Aulia Fikri Hidayat Az-zahra, Dhea Khairunnisa Bambang Tri Laksono Bertha Rusdi Budi P Soewondo Budi Prabowo Soewondo Budiana, Wempi Buih, Putri Helena Junjung Cahyani, Aura Lintang Ayu Candra Hermawan Choesrina, Ratu Dewi, Mentari Luthfika Dewi, Mentari Luthfika Diar Herawati Dina Mulyanti Dina Mulyanti Dita Anggun Novianta Dwi Syah Fitra Ramadhan Eky Syahroni Engrid Juni Astuti Fajarwati, Kania Faqih Radina Farendina Suarantika Fetri Lestari Fetri Lestari Firda Aulia Jannati Firliani Dwiputri Fitrianti Darusman Galand Febrial Akbar Ghifari, Tegar Asandra Gina Fuji Nurfarida Gita Cahya Eka Darma Hakim, Supartina Hamdan Ramdani Hilal Faturohman Hilda Aprilia, Hilda Inayah, Aghnia Fuadatul Indraswari, Ni Luh Astri Ingka Mardiana Putri Ismet Muchtar Nur Izdihar Arief, Imtiyaz Jilan Salsabila Auliya Putri Julia Hartati Khoirunnisa Muslimawati Latifa Hana Silfadani Lina Jamilah Liza Dzulhijjah Mardiana, Neng Dian Marillia, Viola Meike Rachmawati Mentari Luthfika Dewi Mentari Luthfika Dewi Meta Maulida Damayanti Muchlisin, M. Artabah Muhamad Akbar Dirgana Muhammad Fillah Nabila Shofura Mahardhika Nadhifah Mauludia Rinaldie Nandhy Agustian Luca Pratama Nawang Wulan Rachmatillah Prastowo Putri Nazhipah Isnani Nisa Neli Aunillah Nisa Qotrunida Afwa Nurfadillah Hazar Nurisyah, Nurisyah Nuzulfikri, Rizki Prayitno, Robby Putra, Aditya Maulana Perdana Putri, Nawang Wulan Rachmatillah Prastowo R. Rusli Radina, Faqih Rasjava, Achmad Ramadhanna’il Ratu Choesrina Resty Imfyani Sofyan Ridwan Wijaya RISA NURRAHWANI Rizki Nuzulfikri rizkita, aden Rizkita, Aden Dhana Robby Prayitno Robby Prayitno Rohayah Rohayah Rusli Rusli Salsabilla Wijaya Sani Ega Priani Sari, Ajeng Kartika Sellygani Budi Vaelani Siddiq, Tita Barriah Sintia Ayu Dewi Sintya Suherlan Siti Ainun Rohaniah Siti Hardianti Siti Nurlita Permana Sonia alivia putri Syahrizal Nazala Syahroni, Eky Sylvie Kurniasih Tanisa Maghfira Syarza Tegar Achsendo Yuniarta Tegar Achsendo Yuniarta Tegar Achsendo Yuniarta Teti Sofia Yanti Thias Najminuri Trully Nouval Larasati Vinda Maharani Patricia Viola Marillia Vivi Amalia Dwi Pratiwi Wardani, Dyah Ayu Pramoda Wijaya, Salsabilla Wisesa, Sulthan Waliid Anggara Wisnuwardhani, Hilda Aprilia

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