Investigating the antibacterial mechanism of
 Ampelopsis cantoniensis
 extracts against methicillin-resistant
 Staphylococcus aureus
 via
 in vitro
 and
 in silico
 analysis

Bich, Van Ngo Thai; Nguyen, Tan Khanh; Thu, Thao Dao Thi; Tran, Linh Thuy Thi; Nguyen, Sa Vo Duong; Han, Ho Le; Pham, Long-Hung Dinh; Thanh, Trung Hoang; Duong, Van Hoa; Trieu, Tuan; Tran, Manh Hung; Pham, Phu Tran Vinh

doi:10.1080/07391102.2023.2187218

Cited by 2 publications

(1 citation statement)

References 50 publications

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“…The protocol of simulation was performed following our previous study (Bich et al, 2023). Molecular dynamics simulations were performed using GROMACS 2020.4 in order to further investigate the stability of the ligand in complex with PARP1 (Abraham et al, 2015;Pronk et al, 2013).…”

Section: Molecular Dynamic Simulationmentioning

confidence: 99%

Apoptosis induction of kadsuric acid from Vietnamese Kadsura coccinea (Lem.) A. C. Smith in human pancreatic cancer cells: in vitro and in silico approach

Nguyen,

Tran,

Truong

et al. 2024

Preprint

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Kadsuric acid, a major triterpenoid isolated from the leaves of Vietnamese Kadsura coccinea, exhibited potent cytotoxic effects in some human cancer cells. In this study, the effects of kadsuric acid on pancreatic cancer cells PANC-1 were investigated. The results showed that kadsuric acid exhibited dose-dependent cytotoxicity against PANC-1 with an IC50 value of 14.5 ± 0.8 µM. Kadsuric acid effectively activated caspase-3 by increasing the level of enzyme cleavage by 1–2 times after 12 and 24 h, and by more than 3–4 times compared to the negative control. In addition, this compound enhanced both two types of cysteine-aspartic acid proteases, including caspase-3 and caspase-9 through protein expressions. Western blot analysis also indicated that kadsuric acid reduced Poly [ADP-ribose] polymerase 1 (PARP1) expression in PANC-1 cells. For underlying mechanism insights, molecular modeling methods were applied to investigate the binding interaction between kadsuric acid and PARP1. Compared to the co-crystallized ligand, kadsuric acid displayed a stronger binding affinity (-9.3 kcal/mol). A molecular dynamics simulation showed that the complex is stable over 200 ns. Taken together, it can be determined that kadsuric acid can interact with the DNA of human pancreatic cancer cells through the intrinsic caspase/PARP-1 pathway. This study can guide future research on kadsuric acid as PARP1 inhibitor for cancer treatment.

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Section: Molecular Dynamic Simulationmentioning

confidence: 99%

Apoptosis induction of kadsuric acid from Vietnamese Kadsura coccinea (Lem.) A. C. Smith in human pancreatic cancer cells: in vitro and in silico approach

Nguyen,

Tran,

Truong

et al. 2024

Preprint

View full text Add to dashboard Cite

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Comprehensive Exploration of Bromophenol Derivatives: Promising Antibacterial Agents against SA and MRSA

Ly,

Lan,

Tsai

et al. 2024

ACS Omega

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The incidence of treatment failure due to multidrugresistant pathogens elevated over the years; the rate is much higher than new antibiotic drug discovery. Therefore, bromophenol derivatives as potential antibacterial agents on Staphylococcus aureus and MRSA were explored in this research via integrating chemistry, microbiology, and pharmacology to address significant knowledge gaps pertaining to the antibacterial activity of bromophenols based on their functional groups. Surprisingly, a simple molecule, 3bromo-2,6-dihydroxyacetophenone (2), exhibited good anti-S. aureus activity and even MRSA, a drug-resistant strain. In addition, compound 2 also inhibited a common resistant pathway of pathogens, biofilm formation of S. aureus and MRSA. Moreover, the therapeutic index of 2 is up to 598, which can be viewed as highly selective and having low toxicity to human HEK-293 cells. Although these compounds displayed less effectiveness for the Gram-negative bacterium, Pseudomonas aeruginosa, they still manifested some effects on the virulence properties of P. aeruginosa, such as biofilm formation, pyocyanin production, and swarming motility. In silico analyses of the structure−activity relationship as well as ADMET properties were discussed in the end. This study shed some light on the antibacterial activities of bromophenols.

show abstract

Investigating the antibacterial mechanism of Ampelopsis cantoniensis extracts against methicillin-resistant Staphylococcus aureus via in vitro and in silico analysis

Cited by 2 publications

References 50 publications

Apoptosis induction of kadsuric acid from Vietnamese Kadsura coccinea (Lem.) A. C. Smith in human pancreatic cancer cells: in vitro and in silico approach

Apoptosis induction of kadsuric acid from Vietnamese Kadsura coccinea (Lem.) A. C. Smith in human pancreatic cancer cells: in vitro and in silico approach

Comprehensive Exploration of Bromophenol Derivatives: Promising Antibacterial Agents against SA and MRSA

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