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: 6 December 2021; Revised: 7 January 2022; Accepted: 13 February, Available online: 15 March 2022

Academic Editor: Dr. Jennifer Audu-Peter, University of Jos, Nigeria, drambia44@gmail.com

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