Wnt/β-catenin signaling pathway inhibitors, glycyrrhizic acid, solanine, polyphyllin I, crocin, hypericin, tubeimoside-1, diosmin, and rutin in medicinal plants have better binding affinities and anticancer properties: Molecular docking and ADMET study.

Autor: Egbuna C; Africa Centre of Excellence in Public Health and Toxicological Research (ACE-PUTOR) University of Port-Harcourt Port Harcourt Nigeria.; Department of Biochemistry, Faculty of Science University of Port Harcourt Port Harcourt Nigeria.; Department of Biochemistry, Faculty of Natural Sciences Chukwuemeka Odumegwu Ojukwu University Uli Nigeria., Patrick-Iwuanyanwu KC; Africa Centre of Excellence in Public Health and Toxicological Research (ACE-PUTOR) University of Port-Harcourt Port Harcourt Nigeria.; Department of Biochemistry, Faculty of Science University of Port Harcourt Port Harcourt Nigeria., Onyeike EN; Africa Centre of Excellence in Public Health and Toxicological Research (ACE-PUTOR) University of Port-Harcourt Port Harcourt Nigeria.; Department of Biochemistry, Faculty of Science University of Port Harcourt Port Harcourt Nigeria., Uche CZ; Department of Medical Biochemistry and Molecular Biology, Faculty of Basic Medical Sciences University of Nigeria Nsukka Nigeria., Ogoke UP; Biostatistics and Computation Unit, Department of Mathematics and Statistics University of Port Harcourt Port Harcourt Nigeria., Riaz M; Department of Allied Health Sciences University of Sargodha Sargodha Pakistan., Ibezim EN; Department of Biochemistry, Faculty of Natural Sciences Chukwuemeka Odumegwu Ojukwu University Uli Nigeria., Khan J; Department of Medical Laboratory Sciences, College of Applied Medical Sciences Majmaah University Al Majmaah Saudi Arabia.; Health and Basic Sciences Research Center Majmaah University Al Majmaah Saudi Arabia., Adedokun KA; Department of Immunology Roswell Park Comprehensive Cancer Center Buffalo New York USA., Imodoye SO; Department of Oncological Sciences, Huntsman Cancer Institute University of Utah Salt Lake City Utah USA., Bello IO; Department of Biological Sciences Southern Illinois University Edwardsville Edwardsville Illinois USA., Awuchi CG; School of Natural and Applied Sciences Kampala International University Kampala Uganda.
Jazyk: angličtina
Zdroj: Food science & nutrition [Food Sci Nutr] 2023 May 04; Vol. 11 (7), pp. 4155-4169. Date of Electronic Publication: 2023 May 04 (Print Publication: 2023).
DOI: 10.1002/fsn3.3405
Abstrakt: Wnt/β-catenin signaling pathway plays a role in cancer development, organogenesis, and embryogenesis. The abnormal activation promotes cancer stem cell renewal, proliferation, and differentiation. In the present study, molecular docking simulation and ADMET studies were carried out on selected bioactive compounds in search of β-catenin protein inhibitors for drug discovery against cancer. Blind docking simulation was performed using PyRx software on Autodock Vina. β-catenin protein (PDB ID: 1jdh) and 313 bioactive compounds (from PubChem database) with selected standard anticancer drugs were used for molecular docking. The ADMET properties of the best-performing compounds were calculated using SwissADME and pkCMS web servers. The results obtained from the molecular docking study showed that glycyrrhizic acid, solanine, polyphyllin I, crocin, hypericin, tubeimoside-1, diosmin, and rutin had the best binding interactions with β-catenin protein based on their binding affinities. Glycyrrhizic acid and solanine had the same and lowest binding energy of -8.5 kcal/mol. This was followed by polyphyllin I with -8.4 kcal/mol, and crocin, hypericin, and tubeimoside-1 which all had a binding energy of 8.1 kcal/mol. Other top-performing compounds include diosmin and rutin with binding energy of -8.0 kcal/mol. The ADMET study revealed that the following compounds glycyrrhizic acid, solanine, polyphyllin I, crocin, hypericin, tubeimoside-1, diosmin, rutin, and baicalin all violated Lipinski's rule of 5 which implies poor oral bioavailability. However, based on the binding energy score, it was suggested that these pharmacologically active compounds are potential molecules to be tested against cancer.
Competing Interests: The authors declare no conflict of interest whatsoever.
(© 2023 The Authors. Food Science & Nutrition published by Wiley Periodicals LLC.)
Databáze: MEDLINE
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