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All Journal Farmasains : Jurnal Farmasi dan Ilmu Kesehatan 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 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 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 Journal of Pharmascience
Taufik Muhammad Fakih
Prodi Farmasi, Fakultas Matematika Dan Ilmu Pengetahuan Alam, Universitas Islam Bandung
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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Karakterisasi dan Skrining Fitokimia Produk Madu Monoflora Nisa Qotrunida Afwa; Taufik Muhammad Fakih; Budi Prabowo Soewondo
Bandung Conference Series: Pharmacy Vol. 6 No. 1 (2026): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29313/bcsp.v6i1.23431

Abstract

Abstract. Honey is a natural product produced by bees from floral nectar and other sweet sources and contains various bioactive compounds that potentially exert pharmacological effects, particularly as antioxidants. The main components of honey consist of approximately 17.5% water, glucose, fructose, sucrose, minerals, and proteins; it also contains enzymes, flavonoids, phenolic acids, volatile compounds, sugars, and about 0.5% protein. This study aimed to conduct physicochemical characterization and qualitative phytochemical screening of monofloral honey to determine its physicochemical properties and classes of secondary metabolites. Characterization included organoleptic evaluation, pH determination, specific gravity, water-soluble extract content, and ethanol-soluble extract content. Qualitative phytochemical screening was performed to identify the classes of compounds present in the honey samples. The results showed that longan honey and kapok honey exhibited a golden-yellow color, viscous texture, sweet taste, and characteristic aroma. The pH values of both honey samples were within a highly acidic range, namely 2.89 and 2.92, with a specific gravity of 1.39 g/mL. The water-soluble extract content of both honeys met the required standards. Phytochemical screening indicated the presence of flavonoids in both samples, suggesting their potential as natural bioactive compounds. Abstrak. Madu merupakan produk alami yang dihasilkan oleh lebah dari nekta bunga dan sumber manis ainnya, serta mengandung berbagai senyawa bioaktif yang berpotensi memberikan efek farmakologis, khususnya sebagai antioksidan. Kandungan utama madu terdiri dari air 17,5 %, glukosa, fruktosa, sukrosa, mineral, dan protein; ada juga enzim, flavonoid, asam fenolat, senyawa volatil, gula, dan sekitar 0,5% protein. Penelitian ini bertujuan untuk melakukan karakterisasi dan skrining fitokimia madu monoflora untuk mengetahui sifat fisikokimia serta golongan senyawa metabolit sekunder secara kualitatif. Karakterisasi meliputi uji organoleptik, uji pH, bobot jenis, kadar sari larut air dan kadar sari larut etanol. Skrining fitokimia dilakukan secara kualitatif untuk mengidentifkasi golongan senyawa dalam madu. Hasil penelitian menunjukkan bahwa madu lengkeng dan madu randu memiliki warna kuning keemasan, tekstur kental, manis dan aroma khas. Nilai pH kedua sampel madu berada pada kisaran sangat asam, yaitu 2,89 dan 2,92, dengan bobot jenis sebesar 1,39 g/mL. Kadar sari larut air pada kedua madu memperoleh hasil yang telah memenuhi standar. Hasil dari skrining fitokimia menunjukan bahwa kedua sampel memiliki kandungan flavonoid yang mengindikasikan bahwa kedua sampel berpotensi sebagai senyawa bioaktif alami.
Analisis Profil ADMET Senyawa Tanaman Ceremai (Phyllanthus acidus) secara In-Silico Hamdan Ramdani; Taufik Muhammad Fakih; Aden Dhana Rizkita
Bandung Conference Series: Pharmacy Vol. 6 No. 1 (2026): Bandung Conference Series: Pharmacy
Publisher : UNISBA Press

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29313/bcsp.v6i1.23456

Abstract

Abstract. Ceremai or Phyllanthus acidus is a plant that is widely distributed in various regions of Indonesia. In several studies, compounds found in ceremai have been shown to have pharmacological activity. Before a compound can be used as a medicine, pharmacokinetic and toxicity studies are also required to ensure that the compound is acceptable to the body. Research using an in-silico approach can be conducted to analyze the pharmacokinetic profile and toxicity of compounds found in ceremai. The results of pharmacokinetic predictions for the compounds Hirsutrin; Quercetin 3-O-alpha-L-rhamnoside; Quercetin 3-rutinoside; Myricitrin; Phyllanthusol A; and Phyllanthusol B show poor absorption in the gastrointestinal tract, do not cross the blood-brain barrier, do not inhibit cytochrome P450 enzymes, and do not meet Lipinski's rules. All six compounds also have the potential to cause nephrotoxicity and respiratory toxicity if administered at doses exceeding the predicted LD50. Abstrak. Ceremai atau Phyllanthus acidus merupakan tanaman yang tersebar diberbagai daerah di Indonesia. Dalam beberapa penelitian senyawa yang terdapat di dalam ceremai mempunyai aktivitas farmakologi. Sebelum suatu senyawa dapat dijadikan obat diperlukan juga studi farmakokinetika dan juga toksisitas untuk memastikan senyawa tersebut dapat diterima oleh tubuh. Penelitian menggunakan pendekatan in-silico dapat dilakukan dalam menganalisis profil farmakokinetika dan juga toksisitas dari senyawa yang terdapat di dalam ceremai. Hasil prediksi farmakokinetika dari senyawa Hirsutrin; Quercetin 3-O-alpha-L-rhamnoside; Quercetin 3-rutinoside; Myricitrin; Phyllanthusol A; dan Phyllanthusol B menunjukkan penyerapan dalam saluran cerna yang kurang baik, tidak menembus BBB, dan tidaka ada enzim sitokrom P450 yang dihambat, dan juga keenam senyawa tidak memenuhi aturan lipinski. Keenam senyawa juga berpotensi menyebabkan nefrotoksik dan respiratotoksik jika diberikan melebihi prediksi dosis LD50.
Molecular Docking and In Silico Evaluation of Beluntas (Pluchea indica) Phytochemicals as Potential Angiotensin-Converting Enzyme Inhibitors for Hypertension Treatment Rasjava, Achmad Ramadhanna’il; Akbar, Nabila Hadiah; Arfan, Aulia Rhamdani; Wardani, Dyah Ayu Pramoda; Putra, Aditya Maulana Perdana; Muslimawati, Khoirunnisa; Buih, Putri Helena Junjung; Fakih, Taufik Muhammad
Borneo Journal of Pharmacy Vol. 9 No. 1 (2026): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v9i1.9706

Abstract

Hypertension remains a major global health concern due to its high prevalence and strong association with cardiovascular diseases and kidney failure. A key component of blood pressure regulation is the Angiotensin-Converting Enzyme (ACE), which catalyzes the conversion of Angiotensin I into the vasoconstrictor Angiotensin II, making it a primary target for antihypertensive drugs. Although synthetic ACE inhibitors such as ramiprilat are effective, their use is often associated with adverse effects, highlighting the need for safer alternatives. This study employs molecular docking and in silico analysis to evaluate the potential of phytochemicals from beluntas (Pluchea indica) as natural ACE inhibitors. A total of 110 phytoconstituents were screened for pharmacokinetic properties using ADMET analysis, leading to the selection of 20 ligands for docking simulations. Among these, 4,5-di-O-caffeoylquinic acid exhibited the highest binding affinity (-9.409 kcal/mol), followed by di-O-caffeoylquinic acid (-8.984 kcal/mol) and quercetin-3-O-β-D-galactopyranoside (-8.372 kcal/mol). These compounds demonstrated stronger binding affinities than the ACE natural substrate, Angiotensin I (-7.133 kcal/mol), and the ACE inhibitor, ramiprilat (-8.717 kcal/mol), suggesting their potential as competitive ACE inhibitors. The binding interactions of these compounds were characterized by hydrogen bonding with key catalytic residues (HIS368, GLU368), electrostatic stabilization, and hydrophobic interactions within the enzyme active site. Notably, caffeoylquinic acid derivatives closely mimicked the binding mode of ramiprilat, whereas quercetin glycosides exhibited a distinct interaction pattern, indicating a possible alternative inhibitory mechanism. These findings provide evidence supporting the potential of P. indica phytochemicals as natural ACE inhibitors and warrant further investigation into their therapeutic applications in hypertension management.
Structure-Based Virtual Screening and Molecular Docking of Dual Inhibitors of Plasmodium Falciparum Prolyl-tRNA Synthetase Achsendo Yuniarta, Tegar; Arief, Imtiyaz Izdihar; Syabihah, Haura; Fakih, Taufik Muhammad
Farmasains : Jurnal Farmasi dan Ilmu Kesehatan Vol. 11 No. 1 (2026)
Publisher : Universitas Muhammadiyah Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22219/farmasains.v11i1.44203

Abstract

Malaria is a disease caused by Plasmodium parasites, which remains a global problem including in Indonesia. One of the main types of parasites that cause malaria is Plasmodium falciparum which currently shows a tendency to be resistant to artemisinin-based combination therapy (ACT). This highlights the need to discover of more effective new drugs. This study aims to discover new drug candidates capable of overcoming ACT resistance using a computational approach. The methods used include structure-based pharmacophore modeling using the Pharmit webserver, virtual screening using the ChemDiv database, molecule docking using AutoDock Vina, and evaluation of ADME parameters using the SwissADME webserver. The molecular target used was the prolyl-tRNA synthetase enzyme (PDB ID: 4YDQ) with halofuginone as the reference compound. The pharmacophore screening successfully identified 312 hit compounds. Molecular docking using AutoDock Vina showed that 164 compounds had better binding affinity than halofuginone. Evaluation of ADME parameters showed that 11 compounds met the pharmacokinetic and toxicity criteria. Among them, ChemDiv-1481-0030 compound showed a binding affinity value of -10.6 kcal/mol with an 80% similarity in residue interactions compared to halofuginone. These results show that ChemDiv-1481-0030 has potential as an antimalarial drug candidate that works through the mechanism of inhibiting the PfPRS enzyme.
Molecular Docking Analysis Of Phenolic and Flavonoid Compounds from Eichhornia Crassipes for Antidiabetic Activity Through Interaction with PPAR- γ (5Y2O) and A-Glucosidase (3TOP) Khoirunnisa Muslimawati; Taufik Muhammad Fakih; Nabila Hadiah Akbar; Aditya Maulana Perdana Putra; Nazhipah Isnani
Journal of Pharmascience Vol. 12 No. 2 (2025): Jurnal Pharmascience
Publisher : Universitas Lambung Mangkurat

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20527/jps.v12i2.23583

Abstract

Diabetes Mellitus Tipe 2 (DMT2), ditandai dengan resistensi insulin dan hiperglikemia. Penelitian ini mengevaluasi potensi 30 senyawa golongan fenolik dan flavonoid dari Eichhornia crassipes sebagai agen antidiabetes melalui studi in silico, meliputi uji toksisitas (ToxTree 3.1.0, ProTox 3), analisis ADME (SwissADME), dan molecular docking (AutoDock 4.2.6). Struktur ligan uji diperoleh dari PubChem, sedangkan reseptor PPAR-γ (PDB ID: 5Y2O) dan α-Glukosidase (PDB ID: 3TOP) diunduh dari RCSB Protein Data Bank. Sebelum docking, analisis toksisitas dan ADME dilakukan. Hasil docking menunjukkan Tricin (flavonoid) berinteraksi baik dengan kedua reseptor dan memiliki nilai energi Gibbs -7.53 kcal/mol untuk PPAR-γ dan -5.19 kcal/mol untuk α-Glukosidase, mendekati ligan asli Pioglitazone (-10.03 kcal/mol) dan Acarbose (-6.86 kcal/mol). Interaksi ligan-reseptor Tricin melibatkan ikatan hidrogen dan kontak hidrofobik dengan residu kunci (misalnya, ARG288 dan TYR pada PPAR- γ, residu GLN1561 dan GLN1372 pada α-Glukosidase), mencerminkan interaksi ligan asli. Prediksi toksisitas mengklasifikasikan Tricin sebagai senyawa dengan risiko toksisitas rendah (Cramer Rules Kelas I, Kroes TTC). Selanjutnya, evaluasi ADME menunjukkan bahwa Tricin memenuhi Lipinski's Rule of Five, yang mengindikasikan penyerapan dan bioavailabilitas oral yang baik. Secara keseluruhan, senyawa Tricin dari E. crassipes menunjukkan potensi signifikan sebagai kandidat agen antidiabetes melalui penghambatan PPAR-γ dan α-Glukosidase yang selanjutnya memerlukan validasi dnegan pengujian in vitro dan in vivo. Kata Kunci: Eichhornia crassipes, Molecular Docking, Antidiabetic, PPAR-γ, α-Glucosidase Type 2 Diabetes Mellitus (T2DM), is characterized by insulin resistance and persistent hyperglycemia. This study investigated the antidiabetic potential of 30 phenolic and flavonoid compounds derived from Eichhornia crassipes using in silico approaches, including toxicity assessments (ToxTree 3.1.0, ProTox 3), ADME analysis (SwissADME), and molecular docking (AutoDock 4.2.6). Ligand structures were retrieved from PubChem, while PPAR-γ (5Y2O) and α-Glucosidase (3TOP) receptors were obtained from the RCSB Protein Data Bank. Toxicity and ADME analyses were conducted prior to molecular docking, which employed the Genetic Algorithm with 50 conformations. Docking results revealed that Tricin (a flavonoid) exhibited strong interactions with both receptors, with Gibbs free energy values of -7.53 kcal/mol for PPAR-γ and -5.19 kcal/mol for α-Glucosidase. These values are comparable to those of the native ligands Pioglitazone (-10.03 kcal/mol) and Acarbose (-6.86 kcal/mol). Tricin formed hydrogen bonds and hydrophobic contacts with key active site residues including, ARG288 and TYR327 in PPAR-γ, GLN1561 and GLN1372 in α-Glucosidase), mirroring the interactions of the native ligands. Toxicity predictions classified Tricin as low risk (Class I Cramer Rules, Kroes TTC). Furthermore, ADME evaluation showed that Tricin (aglycone) is fully compliant with Lipinski's Rule of Five, suggesting favorable properties for oral absorption and bioavailability. In conclusion, Tricin from E. crassipes demonstrates significant potential as an antidiabetic candidate and warrants further in vitro and in vivo validation.
In silico Evaluation of Quercetin and Apigenin from Litsea angulata as Potential Dual Binders of DPP-4 and SUR1 Aulia Rhamadani Arfan; Nabila Hadiah Akbar; Taufik Muhammad Fakih; Tegar Asandra Ghifari; Sulthan Waliid Anggara Wisesa
Journal of Pharmascience Vol. 13 No. 1 (2026): Jurnal Pharmascience
Publisher : Universitas Lambung Mangkurat

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20527/jps.v13i1.24835

Abstract

Litsea angulata leaves have traditionally been used for diabetes management; however, the molecular mechanisms underlying their antidiabetic activity remain poorly understood. This study aimed to evaluate the interaction potential of two major flavonoids from L. angulata, quercetin and apigenin, against two protein targets associated with type 2 diabetes mellitus: dipeptidyl peptidase-4 (DPP-4, PDB ID: 1X70) and sulfonylurea receptor 1 (SUR1, PDB ID: 5YKG). Ligand structures were optimized using density functional theory at the B3LYP/6-31G level, followed by molecular docking simulations using AutoDock Vina. Sitagliptin and glibenclamide were used as reference ligands for DPP-4 and SUR1, respectively. The docking results showed that quercetin and apigenin exhibited moderate binding affinities toward DPP-4 (–8.0 and –7.5 kcal/mol), interacting with key residues including Arg125 and Tyr547. In contrast, both flavonoids demonstrated stronger predicted binding energies toward SUR1 (–9.1 and –9.0 kcal/mol) compared with glibenclamide (–8.8 kcal/mol), although the interactions occurred at residues different from the primary functional binding site. The protein–ligand interactions were mainly stabilized by π–π stacking and van der Waals interactions rather than strong hydrogen bonds. Additional in silico analysis indicated that both compounds possess favorable physicochemical and pharmacokinetic properties based on ADME prediction, while toxicity assessment suggested relatively acceptable safety profiles. These findings indicate that quercetin and apigenin may serve as promising flavonoid scaffolds for the development of antidiabetic agents targeting multiple proteins involved in glucose regulation. Further experimental studies are required to validate their pharmacological activity and clarify their mechanisms of action.
Studi In Silico Aktivitas Analog Senyawa Zizyphine dari Bidara Arab (Zizyphus spina-christi) sebagai Antivirus SARS-CoV-2 terhadap Reseptor 3CLpro Taufik Muhammad Fakih; Firda Aulia Jannati; Annisa Meilani; Dwi Syah Fitra Ramadhan; Fitrianti Darusman
ALCHEMY Jurnal Penelitian Kimia Vol 18, No 1 (2022): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.18.1.52188.70-79

Abstract

COVID-19 merupakan penyakit yang penularannya human to human yang pertama kali ditemukan di China (Kota Wuhan). Tanaman bidara arab mengandung banyak metabolit sekunder yang bermanfaat, hasil fraksinasi dari buah bidara memiliki aktivitas sebagai antivirus yang signifikan terhadap virus herpes simpleks tipe 1. Tujuan penelitian ini adalah untuk mengetahui afinitas dan interaksi antara senyawa uji Zizyphine dengan reseptor 3CLpro secara in silico. Pada penelitian ini dilakukan identifikasi aktivitas biologis menggunakan PASS prediction dan sifat fisikokimia pada senyawa uji Zizyphine menggunakan webserver Swiss-ADME. Senyawa uji Zizyphine dioptimasi secara geometris menggunakan software Quantum ESPRESSO versi 6.6. Konformasi senyawa uji Zizyphine terbaik dilanjutkan ke tahap simulasi docking terhadap reseptor 3CLpro yang telah dipisahkan dengan ligan alaminya dan telah divalidasi menggunakan software MGL Tools versi 1.5.6 yang telah dilengkapi dengan Autodock Tools versi 4.2. Berdasarkan penelitian yang telah dilakukan dapat disimpulkan bahwa senyawa uji Zizyphine C memiliki afinitas yang lebih baik dibandingkan senyawa Zizyphine A, Zizyphine F, dan Zizyphine I dengan nilai energi bebas ikatan sebesar -9,32 kcal/mol dan konstanta inhibisi 146,89 nM, sehingga senyawa Zizyphine C berpotensi sebagai agen terapi COVID-19 yang bekerja terhadap reseptor 3CLpro. Selanjutnya dari hasil analisis aktivitas biologis, keseluruhan senyawa analog Zizyphine menunjukkan potensi sebagai antivirus. Akan tetapi dari prediksi ADME, senyawa-senyawa tersebut tidak menunjukkan profil yang baik sebagai obat oral.In Silico Study of Zizyphine Analog Compound Activity of Christ's Thorn Jujube (Zizyphus spina-christi) as SARS-CoV-2 Antivirus against 3CLpro Receptors. COVID-19 is a disease with human-to-human transmission that was first discovered in China (Wuhan City). The arabian bidara plant (Christ's Thorn Jujube) contains many useful secondary metabolites, fractionated from bidara fruit has significant antivirus activity against herpes simplex virus type 1. The purpose of this study was to determine the affinity and interaction between the Zizyphine test compound and the 3CLpro receptor through in silico. In this study, the identification of biological activity using PASS prediction and physicochemical properties of Zizyphine test compounds using the Swiss-ADME webserver. The Zizyphine test compound was optimized for geometry using Quantum ESPRESSO version 6.6 software. The conformation of the best Zizyphine test compound was continued to the docking simulation stage for the 3CLpro receptor which has been separated from its natural ligand and has been validated using MGL Tools version 1.5.6 with Autodock Tools version 4.2 software. Based on the results, it can be concluded that the test compound Zizyphine C has a better affinity than Zizyphine A, Zizyphine F, and Zizyphine I with a binding free energy value of -9.32 kcal/mol and inhibition constant of 146.89 nM. Therefore, the compound Zizyphine C has potential as a COVID-19 therapeutic agent that acts against the 3CLpro receptor. Furthermore, from the results of the analysis of biological activity, all Zizyphine analog compounds showed potential as antiviruses. However according to ADME predictions, these compounds did not show a good profile as oral drugs.
Identifikasi Mekanisme Molekuler Senyawa Ftalosianina sebagai Kandidat Photosensitizer pada Terapi Fotodinamika secara In Silico Taufik Muhammad Fakih; Anggi Arumsari; Mentari Luthfika Dewi; Nurfadillah Hazar; Tanisa Maghfira Syarza
ALCHEMY Jurnal Penelitian Kimia Vol 17, No 1 (2021): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.17.1.41184.37-42

Abstract

Bakteri patogen seperti Pseudomonas aeruginosa membutuhkan zat besi untuk dapat mempertahankan kelangsungan hidupnya. HasAp merupakan suatu protein yang dihasilkan oleh bakteri patogen sebagai sumber zat besi tersebut. Protein HasAp selanjutnya akan berikatan dengan protein membran luar yaitu HasR untuk dapat meneruskan sinyal pada sel bakteri. Penyerapan zat besi pada bakteri patogen ini dapat menjadi strategi pengembangan metode terapi dalam mengendalikan dan mencegah penyakit infeksi yang disebabkan oleh bakteri patogen Pseudomonas aeruginosa, salah satunya dengan memanfaatkan ftalosianina sebagai photosensitizer pada terapi fotodinamika. Penelitian ini bertujuan untuk mengidentifikasi, mengevaluasi, dan mengeksplorasi mekanisme aksi senyawa ftalosianina terhadap protein HasAp, serta pengaruhnya pada bagian sisi aktif HasR dengan menggunakan studi in silico. Studi ligan-protein docking dilakukan dengan menggunakan perangkat lunak MGLTools 1.5.6 yang dilengkapi dengan AutoDock 4.2 untuk mengamati afinitas dan interaksi molekuler antara molekul senyawa Fe-ftalosianina (Fe-Pc) dan Ga-ftalosianina (Ga-Pc) terhadap makromolekul protein HasAp. Selanjutnya, studi protein-protein docking dilakukan terhadap sistem kompleks ligan-protein untuk mengamati pengaruhnya terhadap area pengikatan dari makromolekul protein HasR dengan menggunakan perangkat lunak PatchDock. Berdasarkan hasil ligan-protein docking, senyawa Fe-ftalosianina (Fe-Pc) memiliki afinitas paling baik terhadap kedua protein HasAp, yaitu dengan nilai masing-masing -68,45 kJ/mol dan -69,16 kJ/mol. Kemudian, hasil studi protein-protein docking antara kompleks senyawa Fe-ftalosianina (Fe-Pc) dan protein HasAp terhadap protein HasR memiliki nilai Atomic Contact Energy (ACE) positif, yaitu 556,56 kJ/mol. Perbedaan struktur molekul senyawa ftalosianina terbukti mampu mempengaruhi mekanisme aksi terhadap protein target, sehingga hasil studi ini dapat menjadi acuan dalam mendesain struktur senyawa ftalosianina sebagai kandidat photosensitizer dalam terapi fotodinamika.Identification of the Molecular Mechanism of Phthalocyanine Compounds as Photosensitizer Candidates in Photodynamic Therapy by In Silico. Pathogenic bacteria including Pseudomonas aeruginosa need iron elements to be able to maintain their survival. HasAp is a protein produced by pathogenic bacteria as a source of iron. The HasAp protein will then bind to the outer membrane protein, namely HasR, to be able to forward signals in bacterial cells. Absorption of iron in these pathogenic bacteria can be a strategy for developing therapeutic methods in controlling and preventing infectious diseases caused by pathogenic bacteria Pseudomonas aeruginosa, one of which is by using phthalocyanine as a photosensitizer in photodynamic therapy. This study aims to identify, evaluate, and explore the mechanism of action of phthalocyanine compounds against HasAp proteins, and their effects on the active site of HasR through in silico studies. Ligand-protein docking studies were performed using MGLTools 1.5.6 with AutoDock 4.2 to observe the affinity and molecular interactions between molecules of Fe-phthalocyanine (Fe-Pc) and Ga-phthalocyanine (Ga-Pc) against HasAp protein macromolecules. Furthermore, a protein-protein docking study of the ligand-protein complexes system was simulated to observe its effect on the binding area of the HasR protein macromolecules using PatchDock. Based on the ligand-protein docking results, Fe-phthalocyanine (Fe-Pc) compounds have the best affinity for both HasAp proteins, with a binding energy value of -68.45 kJ/mol and -69.16 kJ/mol, respectively. The protein-protein docking study results between the complex compound Fe-phthalocyanine (Fe-Pc) and HasAp protein against HasR protein have a positive Atomic Contact Energy (ACE) value, with an ACE value of 556.56 kJ/mol. Differences in the molecular structure of phthalocyanine compounds are proven to be able to influence the mechanism of action against the target protein. Therefore, the results of this study can be a reference in designing the structure of phthalocyanine compounds as photosensitizer candidates in photodynamic therapy.
Co-Authors Abdillah, Nur Islami Vikri Achsendo Yuniarta, Tegar 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 Rhamdani Arief, Imtiyaz Izdihar Arini Nabila Putri Asikin, Asyhari Aulia Fikri Hidayat Aulia Rhamadani Arfan 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 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 Jilan Salsabila Auliya Putri Julia Hartati Khoirunnisa Muslimawati 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 Hadiah Akbar Nabila Hadiah Akbar 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 Sulthan Waliid Anggara Wisesa Syabihah, Haura Syahrizal Nazala Syahroni, Eky Sylvie Kurniasih Tanisa Maghfira Syarza Tegar Achsendo Yuniarta Tegar Achsendo Yuniarta Tegar Asandra Ghifari Teti Sofia Yanti Thias Najminuri Trully Nouval Larasati Vinda Maharani Patricia Viola Marillia Vivi Amalia Dwi Pratiwi Widya Krestina, Luqman Hakim, Dyah Ayu Pramoda Wardani, Wijaya, Salsabilla Wisnuwardhani, Hilda Aprilia