In silico studies on potential MCF-7 inhibitors of alkaloid and phenolic compounds isolated from Zanthoxylum nitidum: A combination of molecular docking and admet analysis

Tran Thi Tuyen; Pham  Cao Bach; Ha  Viet Hai; Pham Thi Hong Minh; Nguyen Thi Hong Van; Pham Minh Quan

doi:10.15625/2525-2518/16945

Author affiliations

Authors

Tran Thi Tuyen Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
Pham Cao Bach Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
Ha Viet Hai Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
Pham Thi Hong Minh Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
Nguyen Thi Hong Van Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam
Pham Minh Quan Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam https://orcid.org/0000-0001-6922-1627

DOI:

https://doi.org/10.15625/2525-2518/16945

Keywords:

Zanthoxylum nitidum, MCF-7, tubulin, anticancer, Molecular Docking, ADMET analysis

Abstract

Cancer is one of the leading cause of death worldwide that cause a burden for the health system and economic of both developed and developing countries. Tubulin is a wellknown biochemical target in the field of cancer drug discovery. The inhibition of tubulin-microtubule dynamics would result in the mitosis during cell division, thus, killing the cancerous cells. To date, there have been some tubulin targeting drugs have been developed including paclitaxel and the vinca alkaloids, however, treatments are not high ineffective and efforts to discover new molecules are still in urgent needed. In this study, computational molecular simulation and assessment of drug-like properties were used to gain insights into the binding ability of 16 alkaloid and phenolic compounds isolated from Zanthoxylum nitidum on tubulin protein. Among studied candidates, compounds 8 and 10 were identified as potential candidates for inhibiting the function of tubulin at the active site regarding binding affinity, dock pose and ADMET properties analysis. These findings shed light on the anti-cancer potential of compounds isolated from Zanthoxylum nitidum.

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