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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
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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Journal : Pharmascience

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Molecular Docking Analysis Of Phenolic and Flavonoid Compounds from Eichhornia Crassipes for Antidiabetic Activity Through Interaction with PPAR- γ (5Y2O) and A-Glucosidase (3TOP) Muslimawati, Khoirunnisa; Fakih, Taufik Muhammad; Akbar, Nabila Hadiah; Putra, Aditya Maulana Perdana; Isnani, Nazhipah
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.
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 Rhamdani 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 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 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 Syahrizal Nazala Syahroni, Eky Sylvie Kurniasih Tanisa Maghfira Syarza Tegar Achsendo Yuniarta 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 Wardani, Dyah Ayu Pramoda Wijaya, Salsabilla Wisnuwardhani, Hilda Aprilia