Nephthea sp. inhibits biofilm, DNA gyrase, HSP90, and DHFR: in vitro , in silico , and pharmacokinetics studies.
Nevine H HassanSeham S El-HawaryMahmoud EmamNesreen A SafwatMohamed A RabehUsama Ramadan AbdelmohsenNabil Mohamed SelimPublished in: Natural product research (2022)
This study attempts to identify and assess a novel marine-derived antibiofilm agent. The antibacterial activity of n- hexane, dichloromethane, ethyl acetate, and butanol fractions from the crude extract of soft coral Nephthea sp. was evaluated against six microorganisms.Ethyl acetate fraction considered the most effective one against Bacillus subtilis , Escherichia coli , and Candida , investigated potential biofilm inhibition against the tested strains. Seventeen secondary metabolites were identified using (UPLC-Q/TOF-MS) responsible for these biological activities of the active fraction. Additionally, a molecular docking study showed free binding energy of -7.5 kcal/mol; Azamial A had the highest binding affinity for the DNA gyrase enzyme, while Sinularectin had -8.3 and -7.6 kcal/mol for the DHFR and HSP90 enzymes, respectively. Moreover, pharmacokinetics and (ADME) studies for Azamial A and Sinularectin were performed. Finally, results were confirmed by the in vitro enzymatic inhibitory effect of ethyl acetate fraction suggested in the in-silico study.
Keyphrases
- molecular docking
- escherichia coli
- pseudomonas aeruginosa
- biofilm formation
- oxidative stress
- heat shock protein
- bacillus subtilis
- single molecule
- heat stress
- molecular dynamics simulations
- nitric oxide
- cystic fibrosis
- ms ms
- heat shock
- circulating tumor
- risk assessment
- binding protein
- circulating tumor cells
- capillary electrophoresis