Foodinformatics of Vanillin-Rich Drink Against Canonical Targets of Breast Cancer

Abstract

Aim and objective: Vanillin-rich drink (Vimto®) is a popular drink among women. The aim of this study was to evaluate anti-breast cancer potential of Vimto®.
 Methods: the chemical composition of Vimto® has been determined by gas chromatography and foodinformatics used to identify its putative binders to canonical targets of breast cancer. The binding affinity (kcal/mol) of the target proteins of breast cancer and the phytocompounds was computationally obtained.
 Results: Major aliphatic hydrocarbons of Vimto® were hydroxymethyl furfurole, tetradecane, hexadecane, dodecane, octadecane and 9-octadecenamide while aromatic hydrocarbons were vanillin, benzoic acid, diisooctyl phthalate, butanoic acid, piperonal, bis (2-ethylhexyl) phthalate, and germacrene D. 9-octadecenamidebound firmly to HER2 (human epidermal growth factor receptor 2) and warrant experimental studies. All aromatic hydrocarbons expect benzoic acid and vanillin showed reliable BA with HER2. Germacrene D showed acceptable binding affinity with estrogen receptor alpha (ERα) and estrone sulfatase. Benzoic acid and diisooctyl phthalate showed strong BA with phosphoinositide 3-kinases (PI3Ks) and AKT (protein kinase B), respectively. Bis (2-ethylhexyl) phthalate and diisooctyl phthalate have been docked with HER2. Butanoic acid and bis (2-ethylhexyl) phthalate showed binding affinity with aromatase. Benzoic acid and diisooctyl phthalate, and bis (2-ethylhexyl) are not safe compounds while bounded to target proteins of breast cancer.
 Conclusions: To sum up, Vimto® is an amalgam of safe compounds possess possible anti-breast cancer, however it needs further experimental and biosafety evaluation.
 
 Peer Review History: 
 Received: 10 January 2022; Revised: 10 February; Accepted: 8 March, Available online: 15 March 2022
 Academic Editor: Dr. Jennifer Audu-Peter, University of Jos, Nigeria, drambia44@gmail.com
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 Received file: Reviewer's Comments:
 Average Peer review marks at initial stage: 6.0/10
 Average Peer review marks at publication stage: 7.5/10
 Reviewers:
 Dr. Rima Benatoui, Laboratory of Applied Neuroendocrinology, Department of Biology, Faculty of Science, Badji Mokhtar University Annaba, BP12 E L Hadjar–Algeria, benattouiryma@gmail.com
 Dr. U. S. Mahadeva Rao, Universiti Sultan Zainal Abidin, Terengganu Malaysia, raousm@gmail.com
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