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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 22
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Research Articles

Discovery of AcrAB-TolC pump inhibitors: Virtual screening and molecular dynamics simulation approach

Thien-Vy Phana Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh city, Ho Chi Minh City, Vietnam;b Department of Pharmacy, Nguyen Tat Thanh University, Ho Chi Minh City, VietnamView further author information
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Vu-Thuy-Vy Nguyena Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh city, Ho Chi Minh City, Vietnam;b Department of Pharmacy, Nguyen Tat Thanh University, Ho Chi Minh City, VietnamView further author information
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Cao-Hoang-Hao Nguyenb Department of Pharmacy, Nguyen Tat Thanh University, Ho Chi Minh City, VietnamView further author information
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Thanh-Thao Vua Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh city, Ho Chi Minh City, VietnamView further author information
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Thanh-Dao Trana Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh city, Ho Chi Minh City, VietnamView further author information
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Minh-Tri Lea Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh city, Ho Chi Minh City, Vietnam;c School of Medicine, Vietnam National University Ho Chi Minh City, Ho Chi Minh City, VietnamView further author information
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Dieu-Thuong Thi Trinhd Faculty of Traditional Medicine, University of Medicine and Pharmacy, Ho Chi Minh City, VietnamORCID Iconhttps://orcid.org/0000-0002-3886-3210View further author information
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Viet-Hung Trane Institute of Drug, Quality Control, Ho Chi Minh City, VietnamCorrespondence[email protected]
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Khac-Minh Thaia Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh city, Ho Chi Minh City, VietnamCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-5279-9614View further author information
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Pages 12503-12520 | Received 23 Sep 2022, Accepted 04 Jan 2023, Published online: 10 Feb 2023

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Thien-Vy Phan, Lam-Truong Tuong, Vu-Thuy-Vy Nguyen, Cam-Van T. Vo, Thanh-Dao Tran, Minh-Tri Le, Bao Gia Dang Nguyen, Van-Thanh Tran, Thanh-Thao Vu & Khac-Minh Thai. Computational assessment and in vitro test of phytochemicals of Usnea aciculifera as potential inhibitors of Escherichia coli efflux pump AcrB. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Articles from other publishers (3)

Thien-Vy Phan, Phuong Nguyen Hoai Huynh, Vu-Thuy-Vy Nguyen, Thanh-Phuc Nguyen, Thanh-Thao Vu, Cam-Van Thi Vo, Minh-Tri Le, Bao Gia Dang Nguyen, Phuong Truong & Khac-Minh Thai. (2023) Discovery of a novel AcrAB-TolC pump inhibitor using the multistep virtual screening, synthesis and biological evaluation of asymmetric imidazole-4,5-dicarboxamide derivatives. New Journal of Chemistry 47:45, pages 20718-20722.
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Thien-Vy Phan, Vu-Thuy-Vy Nguyen, Minh-Tri Le, Bao Gia Dang Nguyen, Thanh-Thao Vu & Khac-Minh Thai. (2023) Identification of efflux pump inhibitors for Pseudomonas aeruginosa MexAB-OprM via ligand-based pharmacophores, 2D-QSAR, molecular docking, and molecular dynamics approaches. Molecular Diversity.
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Soojin Jang. (2023) AcrAB-TolC, a major efflux pump in Gram negative bacteria: toward understanding its operation mechanism. BMB Reports 56:6, pages 326-334.
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