Analysis of Therapeutic Potential and Computer Aided Virtual Screening of Elaeocarpus Ganitrus

Arpitha B M; Shilpashree N; Naik Soumya Lakshmi

CALL FOR PAPERS : Feb-2026

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25-Feb-26

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Analysis of Therapeutic Potential and Computer Aided Virtual Screening of Elaeocarpus Ganitrus

Author(s):

Arpitha B M , Dayananda Sagar College of Engineering; Shilpashree N, Dayananda Sagar College of Engineering; Naik Soumya Lakshmi, Dayananda Sagar College of Engineering

Keywords:

Anticancer, Cucurbitacins, Elaeocarpus ganitrus, Ellagic acid, iGEMDOCK

Abstract:

Cancer accounts for 12% of the death worldwide. Most of the existing treatments for cancer have not revealed much successful results. Therefore, there is a requirement for a novel therapeutic approach. Cucurbitacins and ellagic acid are the two utmost important compounds present in Elaeocarpus ganitrus. Cucurbitacins belong to a group of tetracyclic triterpenoids and it is found to exhibit anti-tumor, anti-inflammatory, anti-microbial, anti-diabetic and hepatoprotective properties. Ellagic acid is found to be a polyphenol compound and it exhibits anticarcinogenic, antioxidant and antifibrosis properties. Present study, focuses on the inhibitory potential of cucurbitacins and ellagic acid against various cancers by computer aided virtual screening. 19 receptors were selected based on the literature study, depending on its functionality in various cancers. iGEMDOCK was used to carry out molecular docking and to study the interactions between cucurbitacins and ellagic acid against the selected target receptors. The docking studies revealed the anticancer properties of the ligands through the effective interaction pattern with cancer receptors. All the three ligands cucurbitacin D, cucurbitacin F and ellagic acid showed the best interaction with nitric acid synthase (NOS2) receptor with binding energy -153.27 kcal/mol, -154.09 kcal/mol and -134.22 kcal/mol respectively. This study would promote the development of novel drug candidates against various types of cancer when present therapies are not found to be very helpful.