In Silico Profiling of Pharmacokinetic Properties and Inhibitory Potentials of Chromolaena odorata aqueous leaf extract against Type-2 Diabetes Protein Targets, Neprilysin and Alpha Amylase

Year 2026, Volume: 7 Issue: 1, 28 - 42, 04.01.2026

Adesegun Adeyemo , Olasunkanmi Awote , Babajide Kayode , Dasola Akorede , Sheu Arowolo , Bisola Omotayo , Oluwasemilore Adeniyi , Oladejo Ahmodu

https://doi.org/10.55549/zbs.1813767

Abstract

Chronic type 2 diabetes interferes with the body's ability to use insulin as intended. Two protein targets, neprilysin and alpha amylase have been reported to contribute to the emergence of type 2 diabetes. Type 2 diabetes medications are ineffective and have unfavorable side effects. The objective of this study was to discover novel chemical agents of Chromolaena odorata aqueous leaf extract that can precisely inhibit the proteins, neprilysin and alpha amylase in type 2 diabetes to restrict the proteins' actions and so covertly induce anti-diabetic effects. Using GC-MS analysis, the phytoconstituents of Chromolaena odorata's aqueous leaf extract were identified. Ten (10) of the twenty-one (21) identified compounds complied with Lipinski rule of five. Swiss-ADME (Absorption, Distribution, Metabolism & Excretion) was used to analyze the pharmacokinetic properties of the compounds that did not violate the Lipinski rule. ADME analysis revealed that the selected compounds displayed suitable pharmacokinetic properties. Molecular docking was employed using PyRx and Biovia Discovery Studio software to predict potential selected bioactive antagonists and non-covalent interactions between the selected ligands, standard drugs and the target proteins. The findings from this study revealed that the identified ligand (carbamic acid) had the highest binding affinity against the target protein neprilysin and alpha amylase when compared to the standard drug, and it also has the potential to advance into pre-clinical and clinical research for future development as an antidiabetic medication.

Keywords

Diabetes , Chromolaena odorata , Neprilysin , Alpha-amylase , Molecular docking

Supporting Institution

Lagos State University

Project Number

1

Thanks

Thank you to the editorial team

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