Potential inhibitory activities of phytoconstituents in Salvia miltiorrhiza against coronary heart disease drug targets using docking and ADMET studies

Man Thi Thuy Duong; Nguyen Ngoc Long; Pham Hai Son; Tran Thi Hoai Van; Long Giang Bach; Pham Quoc Long; Ha Viet Hai; Do Tien Lam; Pham Thi Hong Minh; Le Thi Thuy Huong

doi:10.15625/2525-2518/18215

Author affiliations

Authors

Man Thi Thuy Duong Faculty of Biology, VNU University of Science, Vietnam National University, 2 Xuan Thuy, Cau Giay, Ha Noi, Viet Nam
Nguyen Ngoc Long Faculty of Chemistry and Environment, Thuy Loi University, Ha Noi, Viet Nam
Pham Hai Son Hanoi University of Business and Technology, 29/124 Vinh Tuy, Hai Ba Trung, Ha Noi, Viet Nam
Tran Thi Hoai Van Vietnam University of Traditional Medicine, 2 Tran Phu, Ha Dong, Ha Noi, Viet Nam
Long Giang Bach NTT Hi‑Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City, Viet Nam
Pham Quoc Long 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
Do Tien Lam 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
Le Thi Thuy Huong Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi, Viet Nam

DOI:

https://doi.org/10.15625/2525-2518/18215

Keywords:

Coronary heart disease, Salvia miltiorrhiza, molecular docking, ADMET

Abstract

Coronary heart disease (CHD) is one of the leading causes of death worldwide. The effectiveness of the current drugs is still restricted due to high side effects; thus, it is urgently needed to discover novel compounds for drug development. In the field of drug discovery research, the main target receptors for chemotherapy are identified as ACE, PPAR-γ, HMGR, COX-2, and thrombin. In this study, docking simulations were performed for phytoconstituents of Salvia miltiorrhiza Bunge in searching for compounds with potential inhibitory activities against these proteins. As a result, six compounds were suggested as potential multitarget inhibitors and could be considered for further drug development studies based on docking conformation and ADMET property analysis.

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