Predicting Pharmacokinetic Properties of Small Molecules Using Graph-Based Signature (pkCSM) of Kaempferol from Cherry Leaves (Muntingia Calabura L.)

Fendy Prasetyawan; Yuneka Saristiana; Mujtahid Bin Abd Kadir; Ratna Mildawati; Chandra Arifin; Abd Rofiq; Widhi Astutik

doi:10.55927/mpst.v1i4.3

Authors

Fendy Prasetyawan Universitas Kadiri
Yuneka Saristiana Universitas Kadiri
Mujtahid Bin Abd Kadir Universitas Muhammadiyah Makasar
Ratna Mildawati STIKes Ganesha Husada Kediri
Chandra Arifin Akademi Kesehatan Arga Husada
Abd Rofiq Akademi Kesehatan Arga Husada
Widhi Astutik Institute Ilmu Kesehatan Bhakti Wiyata Kediri

DOI:

https://doi.org/10.55927/mpst.v1i4.3

Keywords:

Kaempferol, Muntingia calabura, pkCSM, Pharmacokinetics, Toxicity

Abstract

Kaempferol is a natural flavonoid found in many plants, including Muntingia calabura L. (cherry) leaves, and is known for its diverse pharmacological properties such as anti-inflammatory, antioxidant, anticancer, and antimicrobial activities. In this study, we aimed to predict the pharmacokinetic properties and toxicity profiles of kaempferol using an in silico approach via the pkCSM platform. The SMILES notation of kaempferol was obtained from the PubChem database and entered into the pkCSM server to analyze its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics. The prediction results showed that kaempferol had a molecular weight of 286.239 g/mol and a LogP value of 2.2824, indicating moderate lipophilicity. Kaempferol has one rotatable bond, six hydrogen bond acceptors, and four hydrogen bond donors, which contribute to its molecular stability and pharmacological potential. In terms of absorption, kaempferol showed good human intestinal absorption (74.29%), although it was quite water soluble and showed limited Caco-2 permeability. It was identified as a substrate for P-glycoprotein but not an inhibitor of P-glycoprotein I or II. Kaempferol had a predicted volume of distribution (VDss) of 1.274 log L/kg and an unbound fraction of 0.178, indicating good distribution in body tissues. Predicted blood-brain barrier and central nervous system permeability were low, indicating limited CNS exposure

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