In vitro and in silico docking and molecular dynamic of antimicrobial activities, alpha-glucosidase, and anti-inflammatory activity of compounds from the aerial parts of Mussaenda saigonensis

• Published in: RSC advances Vol. 14; no. 17; pp. 12081 - 12095
• Main Authors: Ngoc Mai, Tran Thi, Minh, Phan Nhat, Phat, Nguyen Tan, Chi, Mai Thanh, Duong, Thuc Huy, Nhi Phan, Nguyen Hong, Minh An, Tran Nguyen, Dang, Van-Son, Van Hue, Nguyen, Hong Anh, Nguyen Thi, Tri, Mai Dinh
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 10.04.2024; The Royal Society of Chemistry
• Subjects: Antimicrobial agents; Chemistry; Enzymes; Fungicides; Glucosidase; Hydrophobicity; Molecular docking; Molecular dynamics
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d4ra01865f

Twelve compounds were isolated from aerial parts through phytochemical analysis and the genus is the first place where the compounds 4-6 and 11-12 have been found. Based on the ability to inhibit NO production in RAW264.7 cells, compound 2 has demonstrated the strongest anti-inflammatory activity with an IC of 7.6 μM, as opposed to L-NMMA's IC of 41.3 μM. Compound 12 was found to be the most effective inhibitor of alpha-glucosidase enzyme , with an IC value of 42.4 μM (compared to 168 μM for acarbose). Compounds 1-12 were evaluated for antimicrobial activity using the paper dish method. Compound 11 demonstrated strong antifungal activity against with a MIC value of 50 μM. docking for antimicrobial activity, pose 90 or compound 11 docked well to the 2VF5 enzyme, PDB, which explains why compound 11 had the highest activity . Entry 2/pose 280 demonstrated excellent anti-inflammatory activity . The stability of the complex between pose 280 and the 4WCU enzyme for anti-inflammatory activity has been assessed using molecular dynamics over a simulation course ranging from 0 to 100 ns. It has been found to be stable from 60 and 100 ns. The Tyr 159 (95%, H-bond water bridge), Asp 318 (200%, multiple contacts), Met 273 (75%, hydrophobic interaction water bridge), and Gln 369 (75%, H-bond water bridge) interacted well within the time range of 0 to 100 ns. It has more hydrophilic or polar pharmacokinetics.