Title:The In silico and In vitro Anti-inflammatory and Antibacterial Activities of
Flavonoids from Artemisia vulgaris in Vietnam
Volume: 27
Issue: 13
Author(s): Pham Thi Nhat Trinh, Tran Nguyen Minh An*, Tong Thanh Danh, Hong Anh Nguyen Thi, Van-Kieu Nguyen, Thuc-Huy Duong and Le Tien Dung*
Affiliation:
- Faculty of Chemical Engineering,
Industrial University of Ho Chi Minh City, 12 Nguyen Van Bao, Go Vap District, Ho Chi Minh, Vietnam
- Department of Bio-pharmaceutical Material, Institute of Applied Materials Science,
Vietnam Academy of Science and Technology (VAST), 1B TL29, Ho Chi Minh, Vietnam
- Department of Chemistry, Graduate University
of Science and Technology (VAST), 18 Hoang Quoc Viet, Cau Giay, Hanoi, Vietnam
Keywords:
Artemisia vulgaris, flavonoid, anti-inflammation, antibacterial, in vitro, in silico.
Abstract: Artemisia vulgaris is used to treat rheumatism, scabies, and trauma-related pain in
traditional Vietnamese medicine. However, there is a lack of in vitro and in silico studies on the
antibacterial and anti-inflammatory effects of Artemisia vulgaris in Vietnam. This research
was designed to evaluate the bioactivities of extracts and isolated flavonoids from this
plant. The results indicated that crude extract (AVE) and sub-fractions (hexane - AVH; ethyl
acetate - AVEA; and methanol - AVM) showed a strong suppression of nitric oxide creation and
proinflammatory TNF-α secretion in LPS-activated RAW 264.7 macrophages. Moreover, AVE,
AVEA, and AVH demonstrated moderate antibacterial activity against Methicillin-resistant
Staphylococcus aureus and Pseudomonas aeruginosa strains with MICs of 2 mg/mL. Among
five isolated flavonoids (1-5), apigenin (1) attenuated LPS-induced inflammation in RAW 264.7
macrophages by downregulating TNF-a and NO production, while apigenin (1) and luteolin (2) were the effective
inhibitors of MRSA and P. aeruginosa strains. These results are in accordance with in-silico molecular
docking investigations. Among docking poses of compounds (1-5), pose 483, the best docking pose among 500
docking conformations of compound apigenin (1), has been docked to the 4WCU:PDB enzyme with the values of
the binding affinity and inhibition constant of -7.27 Kcal.mol-1 and 4.73 μM, respectively and proved to be the best
anti-inflammatory compound that linked well to this enzyme and was responsible for explaining anti-inflammatory
activity. In silico docking to explain why luteolin (2) inhibits bacteria via a general enzyme inhibition mechanism,
glucosamine-6-phosphate synthase: 2VF5. Luteolin (2) or pose 148 anchored well to 2VF5 with binding affinity
and inhibition constants of -6.90 Kcal.mol-1 and 8.80 μM, respectively. The study demonstrated that
apigenin, or pose 483, was an excellent anti-inflammatory compound with meta-hydroxy in ring B, while luteolin,
or pose 148, with orto-hydroxy in ring B, exhibited good anti-bacterial activity.