Anti- Staphylococcus aureus potential of compounds from Ganoderma sp.: A comprehensive molecular docking and simulation approaches.

Autor:	Nguyen TTT; Faculty of Biology and Biotechnology, University of Science, 227 Nguyen Van Cu, District 5, Ho Chi Minh City, 700000, Viet Nam.; Vietnam National University, Linh Trung, Thu Duc City, Ho Chi Minh City, 700000, Viet Nam., Nguyen TTT; Faculty of Biology and Biotechnology, University of Science, 227 Nguyen Van Cu, District 5, Ho Chi Minh City, 700000, Viet Nam.; Vietnam National University, Linh Trung, Thu Duc City, Ho Chi Minh City, 700000, Viet Nam., Nguyen HD; Faculty of Biology and Biotechnology, University of Science, 227 Nguyen Van Cu, District 5, Ho Chi Minh City, 700000, Viet Nam.; Vietnam National University, Linh Trung, Thu Duc City, Ho Chi Minh City, 700000, Viet Nam., Nguyen TK; Scientific Management Department, Dong A University, 33 Xo Viet Nghe Tinh, Hai Chau District, Da Nang City, 550000, Viet Nam., Pham PTV; VN-UK Institute for Research and Executive Education, The University of Danang, 158A Le Loi, Hai Chau District, Danang City, 550000, Viet Nam., Tran LTT; Faculty of Pharmacy, Hue University of Medicine and Pharmacy, Hue University, Hue, 530000, Viet Nam., Pham HKT; School of Medicine and Pharmacy, The University of Danang, Hoa Quy, Ngu Hanh Son District, Da Nang City, 550000, Viet Nam., Truong PCH; School of Medicine and Pharmacy, The University of Danang, Hoa Quy, Ngu Hanh Son District, Da Nang City, 550000, Viet Nam., Tran LT; Faculty of Biology and Biotechnology, University of Science, 227 Nguyen Van Cu, District 5, Ho Chi Minh City, 700000, Viet Nam.; Vietnam National University, Linh Trung, Thu Duc City, Ho Chi Minh City, 700000, Viet Nam., Tran MH; School of Medicine and Pharmacy, The University of Danang, Hoa Quy, Ngu Hanh Son District, Da Nang City, 550000, Viet Nam.
Jazyk:	angličtina
Zdroj:	Heliyon [Heliyon] 2024 Mar 26; Vol. 10 (7), pp. e28118. Date of Electronic Publication: 2024 Mar 26 (Print Publication: 2024).
DOI:	10.1016/j.heliyon.2024.e28118
Abstrakt:	In this study, a series of secondary metabolites from Ganoderma sp. were screened against Staphylococcus aureus protein targets, including as phosphotransacetylase, clumping factor A, and dihydrofolate reductase, using molecular docking simulations. The chemicals that showed the strongest binding energy with the targeted proteins were ganodermanontriol, lucidumol B, ganoderic acid J, ergosterol, ergosterol peroxide, 7-oxoganoderic acid Z, ganoderic acid AM1, ganosinoside A, ganoderic acid D, and 24 R -ergosta-7,2 E -diene-3 β ,5 α ,6 β -triol. Interestingly, ganosinoside A showed the greatest affinity for the protein clumping factor A, a result validated by molecular dynamic simulation. Additionally, three natural Ganoderma sp. Strains as Ganoderma lingzhi VNKKK1903 , Ganoderma lingzhi VNKK1905A2, and Amauroderma subresinosum VNKKK1904 were collected from Kon Ka Kinh National Park in central land of Vietnam and evaluated for their antibacterial activity against Staphylococcus aureus using an agar well diffusion technique. These results suggest that the fungal extracts and secondary metabolites may serve as valuable sources of antibiotics against Staphylococcus aureus . These findings provided an important scientific groundwork for further exploration of the antibacterial mechanisms of compounds derived from Ganoderma sp. in future research. Competing Interests: The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Trang Thi Thu Nguyen reports financial support was provided by PhD Scholarship Programme of the Vingroup Innovation Foundation (VINIF), Vingroup Big Data Institute (VINBIGDATA), code VINIF.2020.TS.68 (TTTN). Trang Thi Thu Nguyen reports financial support was provided by Vietnam National University, Ho Chi Minh City (VNU-HCM) under grant number C2021-18-12. (© 2024 The Authors.)
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu