Journal of Ethnopharmacology and Toxicology | Volume 3 Issue 1 | Pages: 65-79 | Doi : 10.37446/jet/rsa/3.1.2025.65-79

Research Article

OPEN ACCESS | Published on : 30-Jun-2025

In-silico pharmacokinetics study of phenolic compounds identified from Ageratum conyzoides

• Paul Chijioke Ozioko
• Biology Unit, Faculty of Science, Air Force Institute of Technology, Kaduna, Nigeria.

Aminu Ibrahim
• Department of Biochemistry, Faculty of Basic Medical Sciences, Bayero University, Kano, Nigeria.

Samira A Abdullahi
• Department of Life Science, Faculty of Computing and Applied Sciences, Baze University, Abuja, Nigeria.

Abstract

The extent of drug action is in direct relationship with the amount of the drug in aqueous medium in contact with the substrate molecules. The factors affecting this concentration in a biological system can be classified into the pharmacokinetics (PK) phase and the pharmacodynamics phase of drug action. Thus, this research focused on the in silico PKs analyses of phenolics (furocoumarinic acid, liquiritin, isorhamnetin and syringin) identified from ethylacetate fraction of methanol leaf extract of A. conyzoides. Determination of the pharmacokinetics and physicochemical properties of the above phenolics were achieved using SwissADME, ADMETlab 2.0 and SuperCYPsPred webservers synergistically. The phenolics with best in-silico pharmacokinetics parameters was further studied experimentally using in-vitro α-amylase and α-glucosidase inhibition assays. The findings indicated that four phenolics are soluble in water, and all the ligands have consensus logP values less than 5 according to Lipinski’s Rule of 5, with isorhamnetin being the best (LogP 1.6). Also, most of the phenolics are non-inhibitors of the main CYP450 isozymes, but 1A2 and 3A4 were inhibited by isorhamnetin. Similarly, they are mostly non-substrates of the isozymes, but 2C9, 2C19, and 2D6 were metabolized by isorhamnetin. Inhibition assays using isorhamnetin-containing sample indicated that the inhibitory effects were more on α-glucosidase (IC₅₀ of 18.11 and 15.97µg/ml for acarbose and isorhamnetin, respectively) than on α-amylase. This study has demonstrated that these phenolics from ethylacetate fraction of methanol leaf extract of A. conyzoides have relatively good pharmacokinetics within the acceptable limit of drug-like molecules.

Keywords

pharmacokinetics, in-silico, Ageratum conyzoides, phenolics, ethylacetate

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