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All Journal EKSAKTA: Journal of Sciences and Data Analysis JKPK (Jurnal Kimia dan Pendidikan Kimia) Fullerene Journal of Chemistry Oxygenius Journal Of Chemistry Education Stannum : Jurnal Sains dan Terapan Kimia Sciening : Science Learning Journal Biofarmasetikal Tropis (The Tropical Journal of Biopharmaceutical) Majalah Info Sains Jurna Beta Kimia JIPI (Jurnal IPA dan Pembelajaran IPA)
Paat, Vlagia Indira
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Earth & Planetary Sciences Education Environmental Science Immunology & microbiology Library & Information Science Materials Science & Nanotechnology Medicine & Pharmacology Physics

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Computational Identification of Prenylated Isoflavanones as Natural PTPN1 Inhibitors for Antidiabetic Drug Discovery Anderson Arnold Aloanis; Vlagia Indira Paat
Jurnal Kimia Fullerene Vol 9 No 2 (2024): Fullerene Journal Of Chemistry
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37033/fjc.v9i2.625

Abstract

Protein tyrosine phosphatase non receptor type 1 (PTPN1) is a key negative regulator of insulin signaling and a validated therapeutic target for antidiabetic drug development. This study investigates the binding potential of three prenylated isoflavanones platyisoflavanone A, sophoraisoflavanone A, and erypogein D against PTP1B using molecular docking. Redocking of the native ligand yielded a low RMSD value (0.2953 Å), confirming the reliability of the docking protocol. All three compounds demonstrated strong predicted affinities and sub‑micromolar Ki values, with platyisoflavanone A showing the highest potency. Interaction analysis revealed that the isoflavanones occupy the catalytic pocket and engage key residues such as Tyr46, Asp48, Phe182, Ile219, and Gln262, supported by extensive hydrophobic contacts from the prenyl substituent. These findings indicate that prenylated isoflavanones possess structural features compatible with PTP1B inhibition and represent promising natural scaffolds for further development of antidiabetic agents.
Eksplorasi Potensi Bioaktif dan Target Protein Isoflavanon Terprenilasi dari Erythrina poeppigiana dengan Pendekatan In Silico Anderson Arnold Aloanis; Vlagia Indira Paat
Jurnal Kimia Fullerene Vol 8 No 2 (2023): Fullerene Journal of Chemistry
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37033/fjc.v8i2.607

Abstract

Erythrina poeppigiana is a promising source of prenylated isoflavanones with diverse biological activities. This study aimed to evaluate the pharmacokinetic profiles and predict potential protein targets of Platyisoflavanone A, Erypogein D, and Sophoraisoflavanone A using SwissADME and SwissTargetPrediction. SwissADME analysis revealed that all compounds satisfied drug-likeness criteria, exhibited high gastrointestinal absorption, complied with Lipinski's rule of five, and showed a bioavailability score of 0.55. Protein target prediction identified Tyrosine-protein phosphatase non-receptor type 1 (PTPN1) and Tyrosinase (TYR) as the major targets with the highest probability values for all compounds. Several additional targets associated with inflammation and cell proliferation, including ALOX5, ALOX12, ALOX15, PTGES, PTGS2, ESR1, FGFR1, KDR, and MET, were also predicted. These findings indicate that the three prenylated isoflavanones possess a multitarget pharmacological profile and may have potential as anti-inflammatory and antiproliferative agents. This study provides a preliminary scientific basis for further molecular docking studies and biological validation.
Co-Authors Abdon Saiya Adrianz Mario Tethool Aisyiah Restutiningsih Putri Utami Aldo J. Pananginan Amal Ginting Amelia K. Tamalawe Ana Mardliyah Anatasya Mongdong Anderson Arnold Aloanis Andre Karundeng Astrindo Maatiri Budi Oktavia Calvin Parengkuan Chaleb Paul Maanari Christi Devita Laoh Christi Wuisan Desmita Muada Douglas N. Pareta Emma Julin Pongoh Febrindah E. Tambalean Febrindah Ester Tambalean Freetje Waworuntu Gideon A. R. Tiwow Giseli Margareth Tampa Hariyadi Hariyadi Hetty V. Tulandi Hetty V. Tulandi Injilia V. Anis Jabes Wolter Kanter Jakub Saddam Akbar Jeane Mongi Jeanne M. Tuerah Jefry Wijaya Jefry Wijaya Jessika Maya Jovanka Najoan Karauwan, Ferdy Khoirotul Ummah Lengkey, Yessie Marlina Karundeng Marsela Pauner Miftahul Jannah Miftahul Jannah Mustapa Mustapa Najoan, Jessika Maya Jovanka Nerni Potolangi Novaria Kiroh Olvie S. Datu Omega Siwu Patrick Rambe Randy Tampa’i Rece Maliada Riski Tjuana Royke R. Palandi Rymond J. Rumampuk Rymond Jusuf Rumampuk Rymond Jusuf Rumampuk Sambou, Christel N. Sasambe Naka Indriyani Sepina Debeturu Severalen E. Saruan Silvana L. Tumbel Sinaulan, Petra Sofia Satriani Krisen Soputan, Julieta Stefan Marco Rumengan Suleman Duengo Susanti Kamau Tambalean, Febrindah Ester Tengker, Soenandar Millian Tompunu Tombuku, Joke Luis Tuerah, Jeanne Maria Tulandi, Selvana Stien Ummah, Khoirotul Varisky Abraham Dumanaw Venly Y.D. Warouw Wilmar Maarisit Yana Sambeka Yappi Saroinsong