Exploring the Cucurbitacin E (CuE) as an anti-lung cancer lead compound through molecular docking, ADMET, PASS prediction and drug likeness analysis

Abstract

Cucurbitacin E (CuE) is a potent bioactive compound derived from the family of cucurbitaceae. CuE has recently been demonstrated to have outstanding potential to inhibit the growth of different kinds of cancer cells. CuE has been proven to have a strong anticancer effect on lung cancer in different in vitro and in vivo studies up to this date. In the present study, molecular docking of CuE was performed against three major proteins respectively myosin 9b [5C5S (Chain: A, B, C, D)], epidermal growth factor receptor (EGFRK) [1M17 (Chain: A)] and yes-associated protein (YAP) [3KYS (Chain: A, C)] associated with lung cancer. Different types of computers based softwires like GaussView 6.0, Gabedit, Swiss-PDB, Pymol, PyRx (Version 0.8), Discover Studio (2021) etc. are used for computational study. On the other hand, for developing the pharmacokinetic profile of the drug several online servers like Drug bank online, Pub Chem, RCSB:PDB, Webmo server, Online smile convertor, ADMET prediction, PASS prediction, Drug likeness analysis etc. are used. The molecular docking results showed that CuE possessed the best ligand protein interaction with 5C5S (Chain: A) protein where the binding score was -9.1 kJ/mol. Moreover, the non-bonding interactions ensure the significant binding affinity of CuE with 5C5S (Chain: A) protein to show antineoplastic effect against lung cancer. However, the present study reveals that CuE is the potent anti-lung cancer lead compound confirmed by the ligand protein interactions, ADMET calculation, PASS prediction and drug likeness analysis. Therefore, this study may be helpful towards the research community to think CuE as the best antineoplastic agent for treating lung cancer.