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All Journal JPMS (Jurnal Pendidikan Matematika dan Sains) Edufisika: Jurnal Pendidikan Fisika Chimica et Natura Acta SELAPARANG: Jurnal Pengabdian Masyarakat Berkemajuan Pharmacology and Clinical Pharmacy Research Jurnal Inovasi Pembelajaran Kimia (Journal Of Innovation in Chemistry Education) TEACHING : Jurnal Inovasi Keguruan dan Ilmu Pendidikan Jurnal Pengabdian Masyarakat (JPM) Pinang Masak Molekul: Jurnal Ilmiah Kimia Journal of The Indonesian Society of Integrated Chemistry Jurnal Sains dan Kesehatan
Yusnaidar, Yusnaidar
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Journal : Molekul: Jurnal Ilmiah Kimia

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LC-MS Based Metabolite Profiling of Ethanol Extract From the Sungkai (Peronema canescens Jack) and In Silico Prediction of Antidiabetic Activity With α-Glucosidase Latief, Madyawati; Arum, Dewi; Nurjannah, Sofia; Tarigan, Indra Lasmana; Khatib, Alfi; Yusnaidar, Yusnaidar
Molekul Vol 19 No 3 (2024)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2024.19.3.8806

Abstract

Sungkai (Peronema canescens Jack) is a medicinal plant in the Verbenaceae family that is known to have antidiabetic activity. The secondary metabolite content found in sungkai leaves is in the form of alkaloids, flavonoids, triterpenoids, steroids, phenolics, and saponins. This research aimed to identify the biological activity of compounds in sungkai plants as antidiabetic agents using α-glucosidase inhibitors in silico. Sungkai leaf extract with ethanol solvent was identified using a Liquid Chromatography Mass Spectrometer (LC-MS/MS). There are 15 compounds resulting from LC-MS/MS analysis which will then predict antidiabetic activity using molecular docking. Molecular docking was carried out using AutoDock Tools software and visualized with Discovery Studio. The highest scoring result obtained from the molecular docking test was the compound C13H23N6S with a free bond energy result of -7.31 and an inhibition constant value of 4.41 μM, which binds three hydrogen bonds in GLU 78, ALA 75, and GLU 198. Keywords: In sillico, metabolite profilling, Peronema canescens
Metabolomic Profiling LC-MS Based Bioactive Compound of Sonneratia alba, Antioxidant Activities and Its In-silico molecular docking Studies Tarigan, Indra Lasmana; Latief, Madyawati; Anshori, Jamaludin Al; Melani, Fitria; Putri, Silvi Ayudiah; Husna, Naimul; Warni, Tri; Ramadhan, Ilham Ifandi; Yusnaidar, Yusnaidar; Sutrisno, Sustrisno
Molekul Vol 20 No 2 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.2.13578

Abstract

ABSTRACT. Mangrove Perepat (Sonneratia alba) plants have various potentials that need to be utilized optimally because they have varying bioactive compound content. A comprehensive exploration of secondary metabolite compound content and plant bioactivity based on metabolomics and in-silico molecular docking is needed to see the effects of single or multiple compounds. This study aimed to obtain a profile of medicinal compounds from Perepat leaves as antioxidants. Extraction was carried out using five gradients of Ethanol: Water concentration. EP1 (water), EP2 (25% Ethanol), EP3 (50% Ethanol), EP4 (75% Ethanol), EP5 (100% Ethanol). The research was carried out through extraction, antioxidant determination, metabolomics, and molecular docking. Exploration data showed that increasing ethanol concentration increased phenolics, flavonoids, and antioxidant activity. EP5 has the highest total phenolics and flavonoids of 24.978 mgGAE/g and 42.97 mgQE/g, respectively, with an IC50 value of 8.263 ppm. Docking analysis of 37 test compounds identified 12 compounds with low binding energy, ranging from -7 to -9 kcal/mol, with the NADPH oxidase protein receptor (PDB ID: 2CDU). These compounds include kaempferol-3-rhamnoside, meperidine, apigenin-7-O-glucoside, 2-keto benzothiazole 54, methyl propanoic acid, salicyloylaminotriazole, salicylihalamide A, and gibberellin A7. Our findings suggest that S. alba extract holds potential for further exploration as a natural antioxidant source. Keywords: Antioxidant; In-silico; Metabolomics; S. alba
Co-Authors Afrida Afrida Alfi Khatib, Alfi Arum, Dewi Asmiyunda, Asmiyunda Azzahra, Miftahul Zannah Bela, Anisa Bulan, Catherine Putri Dewi, Tribuana Tungga Ernawati, Dwi Wiwik Evita Anggereini Faizar Farid Hasibuan , M Haris Effendi Husna, Naimul Indra Lasmana Tarigan Jamaludin Al-Anshori Lestari, Neneng Linda, Desma Madyawati Latief Melani, Fitria Minarni Minarni Muhammad Haris Effendi Hasibuan Natasya, Dian Nelson Nurjannah, Sofia Oktavioni, Marsella Prabawa, Satria Putri, Silvi Ayudiah Ramadhan, Ilham Ifandi Seputri, Vika Sinurat, Julius Alvin Novensius Siregar, Risdalina Sri Purwaningsih Sulaksono, Aulia Sanova Sutrisno, Sustrisno Tarigan, Indra L. Triwahyudi, Sugeng Vitadella, Veronika Warni, Tri Wilda Syahri Yusnelti Yusnelti Zurweni Zurweni