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All Journal PHARMACON Lumbung Farmasi : Jurnal Ilmu Kefarmasian PHARMACOLOGY, MEDICAL REPORTS, ORTHOPEDIC, AND ILLNESS DETAILS (COMORBID) SITAWA : Jurnal Farmasi Sains dan Obat Tradisional Jurnal Lentera Innovative: Journal Of Social Science Research Business and Economic Publication Journal of Social Science and Multidisciplinary Analysis Gotong Royong Interaksi : Jurnal Pengabdian Kepada Masyarakat International Journal of Contemporary Sciences (IJCS) Journal of Community Service for Health Multicore International Journal of Multidisciplinary (MIJM) Mitra Jurnal Pengabdian Masyarakat Multidisiplin (MJPMM) JES-TM Social and Community Service
Mildawati, Ratna
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Journal : Multicore International Journal of Multidisciplinary (MIJM)

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Prediction of Sinensetin from Kumis Kucing (Orthosiphon aristatus) as Aspulvinone Dimethylallyltransferase Inhibitor for Anticancer Agent Prasetyawan, Fendy; Arifin, Chandra; Astutik, Widhi; Rohmah, Eka Hayati; Kadir, Mujtahid Bin Abd; Ariawan, M Wahyu; Marhenta, Yogi Bhakti; Mildawati, Ratna; Saristiana, Yuneka; Rofiq, Abd
Multicore International Journal of Multidisciplinary (MIJM) Vol. 1 No. 1 (2025): May
Publisher : Marasofi International Media and Publishing (MIMP)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.64123/mijm.v1.i1.3

Abstract

Sinensetin, a polymethoxylated flavone found in Orthosiphon aristatus (commonly known as Kumis Kucing), was evaluated in silico for its potential inhibitory activity against Aspulvinone Dimethylallyltransferase, an enzyme implicated in cancer-related biosynthetic pathways. The SMILES structure of sinensetin was retrieved from PubChem and analyzed using the PASS online prediction tool (www.way2drug.com). The results showed a high probability of activity (Pa = 0.865) and a very low probability of inactivity (Pi = 0.016), indicating that sinensetin is likely to act as a potent inhibitor of the enzyme. These findings suggest that sinensetin could be a promising anticancer agent candidate by targeting Aspulvinone Dimethylallyltransferase. Further studies are recommended to validate this prediction through molecular docking and biological assays.
Pharmacokinetics and Druglikeness of Amoxicillin Drug using SwissADME Prasetyawan, Fendy; Saristiana, Yuneka; Mildawati, Ratna; Rhomah, Eka Hayati; Fadel, Muhammad Nurul; Besan, Emma Jayanti
Multicore International Journal of Multidisciplinary (MIJM) Vol. 1 No. 2 (2025): November
Publisher : Marasofi International Media and Publishing (MIMP)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.64123/mijm.v1.i2.3

Abstract

Amoxicillin, a widely utilized semi-synthetic penicillin derivative, remains a cornerstone in treating various bacterial infections. Despite its extensive clinical application, a comprehensive in silico assessment of its pharmacokinetic and "druglikeness" properties using modern computational tools can provide valuable complementary insights. This study employed the SwissADME web platform to meticulously analyze the computed descriptors, physicochemical characteristics, ADME profile, druglikeness, and medicinal chemistry aspects of amoxicillin. The chemical structure of amoxicillin, represented by its SMILES string, was retrieved from the PubChem database and subsequently input into SwissADME for analysis. The results indicate that amoxicillin possesses a molecular weight of 365.40 g/mol and a hydrophilic nature, as evidenced by its consensus LogP value of -0.39 and high water solubility predictions. Its Topological Polar Surface Area (TPSA) is 158.26 Ų, and it contains 4 hydrogen bond donors and 6 hydrogen bond acceptors. While the in silico prediction for gastrointestinal (GI) absorption was "Low" (likely due to the high TPSA and hydrophilicity, suggesting reliance on active transport mechanisms in vivo), amoxicillin fully complies with Lipinski's Rule of Five, indicating good oral bioavailability potential. Furthermore, it is predicted not to permeate the Blood-Brain Barrier (BBB) and shows no inhibitory activity against major CYP450 enzymes (CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4) or P-glycoprotein, minimizing potential drug-drug interactions. The absence of PAINS and Brenk alerts signifies a clean chemical profile regarding assay interference and toxicity flags. Although some stricter druglikeness filters were violated due to its polar nature, amoxicillin's overall in silico profile, combined with its established clinical efficacy, highlights the complex interplay of physicochemical properties and biological transport mechanisms. This study reaffirms amoxicillin's favorable attributes from a computational perspective, serving as a valuable reference for understanding established antibiotics and guiding future antimicrobial design.
Co-Authors Abd Rofiq Anis Akhwan Dhafin Ardianto, Nanda Astutik, Widhi Awilda, Pertiwi Bawaihi Bawaihi Besan, Emma Jayanti Candra Arifin, Candra Chandra Arifin Faisal Akhmal Muslikh Febriana, Laela Fendy Prasetyawan Hakim, Adiyansyah Lukman Hamida Oktavia , Laura Indriani, Erika Jiddan, Muhammad Jayyid Kadir, Mujtahid Bin Abd Karingga, Devangga Darma Khumaeni, Eko Hidayaturrohman Khumaini, Eko Hidayaturrohman Kristjono, Ary Lailaturohmah, Lailaturohmah M. Wahyu Ariawan Marhenta, Yogi Bhakti Muhammad Nurul Fadel Ning Arti Wulandari, Ning Arti Oktadiana, Isma Prasetyo Nugroho , Bandhi Prasetyo Nugroho, Bandhi Putri, Elsa Mahardika Raharjo, Susilo Margining Rahmawati, Nanda Hesti Rhomah, Eka Hayati Rofiq, Abd Rohmah, Eka Hayati Romadhon, Wimar Anugrah Salmasfattah, Novyananda Samsul Hadi Shinta Mayasari Titik Juwariyah Winarni, Jajuk Yuneka Saristiana