Flavones scaffold of Chromolaena odorata as a potential xanthine oxidase inhibitor: Induced Fit Docking and ADME studies
| Autor: | Babatomiwa Kikiowo, Damilohun Samuel Metibemu, Oluwatoyin Olajide Oludoyi, Adewale J Ogunleye, Olaposi I Omotuyi, Taiwo T. Ijatuyi, Olumide K Inyang, Temitope Israel David, Niyi S. Adelakun |
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| Rok vydání: | 2019 |
| Předmět: |
musculoskeletal diseases
Medicine (General) QH301-705.5 medicine.drug_class Pharmaceutical Science Allopurinol 02 engineering and technology Pharmacology 01 natural sciences Flavones General Biochemistry Genetics and Molecular Biology flavones scaffold chemistry.chemical_compound gout R5-920 020210 optoelectronics & photonics 0202 electrical engineering electronic engineering information engineering medicine lipinski's rule of five induced fit docking Biology (General) Xanthine oxidase Xanthine oxidase inhibitor Hypoxanthine Original Research ADME chemistry.chemical_classification 010405 organic chemistry nutritional and metabolic diseases General Medicine Xanthine 0104 chemical sciences chemistry Uric acid adme xanthine oxidase medicine.drug |
| Zdroj: | BioImpacts, Vol 10, Iss 4, Pp 227-234 (2020) BioImpacts : BI |
| ISSN: | 2228-5652 2228-5660 |
| DOI: | 10.34172/bi.2020.29 |
| Popis: | Introduction: Gout is a type of painful inflammation initiated by the interactions between monosodium urate crystals and connective tissue. Xanthine oxidase (XO) catalyzes the oxidation of hypoxanthine to xanthine, then to uric acid. The primary treatments for gout include XO inhibitors. At present, allopurinol is the most used XO inhibitor for the treatment of gout. However, it can cause adverse effects commonly known as allopurinol hypersensitivity syndrome, thereby limiting its usage. Consequently, it is necessary to develop potent and less toxic inhibitors of XO. Chromolaena odorata is one of such plants under investigation for its diverse health benefits. Methods: Phytochemicals of C. odorata were screened against XO receptor, using molecular docking. The top five hit compounds of glide docking yield flavones scaffold which were subjected to induced fit docking (IFD) and absorption, distribution, metabolism, and excretion (ADME) studies. Results: The result showed that flavones scaffold of C. odorata can bind with higher affinity and lower free energy values when compared to that of the standard, allopurinol. The IFD scores of the flavones scaffold range from -1525.25 to -1527.99 kcal/mol. Conclusion: Our results have shown that flavones scaffold might have the potential to act as an effective drug candidate when compared to allopurinol in treating and/or preventing gout and some inflammatory condition. |
| Databáze: | OpenAIRE |
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