Application of medicinal chemistry filtration and molecular docking in selecting STAT3 inhibitors from CUCURBITACIN E derivatives

Summary: Cancer is one of the leading causes of death worldwide with nearly 10 million deaths recorded in 2020, according to the World Health Organization report. While targeting STAT3 (Signal transducer and activator of transcription 3) has been known as a promising pathway for controlling tumor growth, cucurbitacin is considered potential for anti-cancer therapy by triggering apoptosis via selectively inhibiting the JAK/STAT path. The database of 1056 STAT3 inhibitors, which were based on cucurbitacin E scaffold, was screened through the pharmacochemical filters, and then experienced molecular docking on STAT3 protein (PDB ID: 6NJS). The Natural Product-likeness score (NPcore) resulted from ADMET filter ranged from 1.31 to 3.15; alongside 85 potential substances were chosen to be screened through molecular docking model. Eventually, 66 substances were proved to have adequate binding affinity toward STAT3. Keywords: medicinal chemistry filtration, STAT3 inhibitors, STAT3 protein, ADMET filter, docking, Cucurbitacin E. Preprint

Recommended citation: Tieu Long Phan, Anh Hao Huynh, Nhu Ngoc Nguyen Song, Dong Nghi Nguyen Hoang, Ngoc Tam Chan Nguyen, Ngoc Tuyen Truong (2023). Application of medicinal chemistry filtration and molecular docking in selecting STAT3 inhibitors from CUCURBITACIN E derivatives. Vietnamese Pharmacy Journal (Accepted)