Molecular docking Analysis of the phytocompounds found in Citrus seeds and their effects on the hallmark gene of HNSCC

Asian Journal of Pharmaceutical and Health Sciences,2023,13,3,2878-2889.
Published:December 2023
Type:Research Article
Author(s) affiliations:

Sudeshna Sengupta, Satavisha Ghorui, Malavika Bhattacharya*

Department of Biotechnology, Techno India University, Kolkata - 700091, West Bengal, India.


Valorization of waste products of fruits and vegetables is attractive to researchers. Fruits and vegetables are high in macro-nutrients. Also, non-nutrient molecules, often known as phytochemicals, are secondary plant metabolites that include polyphenols and triterpenoids and are well known for a variety of biological activities and health advantages. Citrus fruits are rich in ascorbic acid, and citric acid, which boosts our immune system by helping in the production of white blood cells. Citrus fruits are also known as acid fruits because of their soluble solids which are composed of organic acids and sugar. Citrus fruits are also significant because of their elements with anti-oxidant and anti-inflammatory potential within them. Seeds of these fruits are capable of producing new trees, whereas seeds are inedible and waste products to seeds of Citrus aurantifoliia, C.limon, C.reticulata, C.limetta, C. maxima have been taken for the ligand study, and molecular docking with the protein ENTPD1and also ADMET analysis has been done. Depending upon the phytochemical-rich substances citrus seed can be the potential pool for researchers for reuse and valorization, not only that the significant phytocompounds mentioned and discussed in this paper can be used as a good target for the protein, ENTPD1 which is a hallmark gene of oral cancer. Recycling citrus seeds will add some economic value to produce a new drug delivery system. As the findings indicated limonin present in C. reticulata and C. aurantifoliia constituted a needful source of medication because it shows good drug likeliness, and may hamper the growth of metastatic cells by boosting immunity.

3D illustration of the docked structure of the mutant-binding domain ENTPD1 and phytocompounds from C.limon, C.reticulata.