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All Journal Jurnal Mandala Pharmacon Indonesia Jurnal Kesehatan dr. Soebandi
Ningrum, Lailatul Fitria
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Health Professions Medicine & Pharmacology Nursing Public Health

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In Silico Study of Compounds Bioactive Guava (Psidium guajava) as Antidiarrheal Assisted Liquid Chromatography-Mass Spectroscopy Cendekiawan, Khrisna Agung; Kintoko, Kintoko; Yuliani, Sapto; Anggraeni, Linda Suci; Ningrum, Lailatul Fitria; Hasana, Siti Nur; Wardhani, Firdha Aprillia
Jurnal Mandala Pharmacon Indonesia Vol. 11 No. 2 (2025): Jurnal Mandala Pharmacon Indonesia 
Publisher : Program Studi Farmasi Universitas Mandala Waluya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35311/jmpi.v11i2.876

Abstract

Guava leaves seeds (Psidium guajava) are known contain various compound potential bioactives? as antidiarrheal, such as quercetin and tannins, which work with method hinder intestinal contractions and disrupts permeability membrane cell bacteria. Research This aim for explore potential antidiarrheal from compound in leaf guava seed through identification compound using LC-MS and simulation molecular docking to six human protein target receptors, namely Cytochrome P450 1A1, Ephrin Type-B Receptor 4, Multidrug Resistance Protein 1, Dihydrofolate Reductase, Extracellular Calcium-Sensing Receptor, and Rap Guanine Nucleotide Exchange Factor 4. Extraction done with method maceration use solvent methanol, then compound analyzed using Liquid Chromatography–Mass Spectrometry (LC-MS). A total of eleven compound main chosen foranalyzed in silico using device soft AutoDockTools, PyRx, and Discovery Studio. Validation was performed through redocking of native ligands with RMSD value ? 2 Å. The results show some ligands such as Kaempferol, Cathecin, and Quercetin own affinity strong bond, with? Kaempferol show lowest binding energy of -9.72 kcal /mol against BHF receptor. Drug-likeness test based on Lipinski's rule also shows that part big compound fullfil criteria compound drug analysis? interaction amino acids show existence bond hydrogen and hydrophobic support? stability bond. This result show that compound leaf guava seeds, especially Kaempferol and Cathecin, potentially as candidate agent antidiarrheal natural. Further studies in vitro and in vivo are recommended for support findings.
In Silico Study of Bioactive Compounds of Betel (Piper Betle) as Antidiarrhea Assisted by Liquid Chromatography – Mass Spectroscopy Cendekiawan, Khrisna; Kintoko, Kintoko; Yuliani, Sapto; Anggraeni, Linda Suci; Ningrum, Lailatul Fitria; Hasana, Siti Nur; Wardhani, Firda Aprillia
Jurnal Kesehatan dr. Soebandi Vol 13 No 2 (2025): Vol. 13 No. 2 (2025): Jurnal Kesehatan dr. Soebandi
Publisher : Lembaga Penelitian dan Pengabdian Masyarakat Universitas dr. Soebandi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36858/jkds.v13i2.975

Abstract

Diarrhea is a condition where feces are produced that are abnormal or not as usual. . The betel plant (Piper betle L.) is a plant that creeps, climbs and has woody bushes at the base and has a length of up to 15 m. The aim of this research is toexploring the active compounds in methanol extract of the betel plant (Piper betle)The main content that is useful as an antidiarrheal includes flavonoids, tannins, essential oils and alkaloids, where flavonoids, especially quercetin, can inhibit the release of acetylcholine and intestinal contractions.The research stages of the analysis of the potential of compounds in betel leaves (Piper betle) in silico consist of ligand preparation, receptor preparation, Lipinski prediction, and amino acid interactions. The software used is the PubChem website, rscb, while the software is Autodock Tools, and Discovery Studio Client 4.1. The results of the study showed thatThe binding energy value of quercetin can be said to be good, namely -9.72.For the interaction of quercetin amino acid residues, there is a similarity, namely located at VAL:209 with the native ligand.Besides thatThe RMSD value of the native ligand is 1.83 Å. This study concludes that quercetin meets the criteria as a candidate compound for antidiarrhea drugs contained in betel leaves.
Co-Authors Anggraeni, Linda Suci Cendekiawan, Khrisna Hasana, Siti Nur Khrisna Agung Cendekiawan Kintoko Kintoko Sapto Yuliani Wardhani, Firda Aprillia Wardhani, Firdha Aprillia