Abstract

GC-MS AND MOLECULAR DOCKING ANALYSES OF PHYTOCHEMICALS FROM CURCULIO ORCHIOIDES REVEALED ANTI-CANCEROUS CANDIDATES

Le Thi Tuong Vy and Nguyen Hoang Khue Tu*

ABSTRACT

Chemotherapy combined with chemoresistance remains the primary cause of treatment failure even though various anti–cancer medications have been created in the past 50 years. So, synthesizing novel anticancer prospects with high protein kinase inhibitory potential against cancer cell lines has become an essential objective of pharmaceutical science and synthetic research to improve cancer treatments' efficacy. The current studies have demonstrated that Curculio orchioides (C. orchioides) contains phytochemical groups like mucilage, phenolic glycosides, saponins, and aliphatic compounds that efficiently treat clinical conditions such as aphrodisiac, immunostimulant, hepatoprotective, antioxidant, anticancer, and antidiabetic activities. This study was expected to discover new candidates of C. orchioides and the inhibiting capacity of those compounds on the target proteins using in silico and in vitro methods. In this project, the extracts obtained from different conditions (distillation, decoction, and soaking methods) were used to identify different compounds based on gas chromatography-mass spectrum (GC-MS) analysis. Then, the molecular docking study was applied to evaluate the interaction of the compounds of rhizome extracts with the human cancer cell line’s proteins in the in-silico method. Furthermore, the ADMET SAR database was used to predict the pharmacokinetics and toxicity of the selected compounds obtained from GC-MS data. According to a docking study, Stigmasterol, 4H-1-Benzopyran-4-one, 2-(2-naphthalenyl)-, 3-Phenoxybenzyl 3,5-dinitrobenzoate, and Cholesta-3,5-diene, originated from C. orchioides C4 extract by shocking method, showed the excellent binding scores against Bcl-2, Caspase-3, and human topoisomerase II beta. Stigmasterol is a crucial constituent of plants and has been discovered to have effects against various cancers, suppressing the development of various cancers, including hepatoma, cholangiocarcinoma, gall bladder carcinoma, skin cancer, gastric cancer, breast cancer, endometrial adenocarcinoma, prostate cancer, cervical cancer. However, Stigmasterol has not yet been identified in the C. orchioides plant. This research has brought a future expected use of the C. orchioides herbal to study the significant effects on human cervical, breast, and liver carcinomas.

Keywords: Curculio orchioides, extractions, phytochemicals, molecular docking, in silico pharmacokinetics, anti-cancer activities.