title: Coumarin Derivatives as Adjuvants: From In Silico Physicochemical Characterization to In Vitro Evaluation against Gram Positive Bacteria.
abstract: A series of acylated coumarin derivatives have been evaluated for their in silico ADMET properties and in vitro antibacterial activities.
  
  
  
  In silico analysis confirmed their physicochemical properties in conformation with various layout filters and further their ADMET properties were predicted. Antibacterial activities were evaluated by Resazurin based microbroth dilution assay against standard Gram positive bacteria: Staphylococcus aureus (MTCC No. 3160) and Bacillus cereus (MTCC No. 10085). When used alone, these derivatives showed higher MIC values. However, in combination with standard drugs they exhibited synergistic effects according to fractional inhibitory concentration index. The synergistic effect was further confirmed by time kill curves. Their cytotoxity was evaluated by haemolytic assay and they were found to be non-toxic upto a concentrations of 500 µg ml-1.
  
  
  
  The data support the potential use of acylated coumarin derivatives as next generation adjuvants as evaluated by their in silico ADMET analysis and in vitro antibacterial and cytotoxicity evaluation. Further research involving these combinations is warranted.
  
  
  
  This study suggests that acylated coumarin derivatives act as antibacterial adjuvants in combination with standard drugs and have potential to be used in pharmaceutical preparations.
authors.forename: Neetu
authors.initials: N
authors.lastname: Phougat
authors.affiliation: Centre for Biotechnology, Maharshi Dayanand University, Rohtak 124 001, India. anil.chhillar@gmail.com.
authors.forename: Anil Kumar
authors.initials: AK
authors.lastname: Chhillar
authors.affiliation: Department of Chemistry, University of Delhi, Delhi 110 007, India. ashokenzyme@yahoo.com.
authors.forename: Ashok Kumar
authors.initials: AK
authors.lastname: Prasad
authors.forename: Nihar N
authors.initials: NN
authors.lastname: Senapati
authors.forename: Savita
authors.initials: S
authors.lastname: Khatri
authors.forename: Manish
authors.initials: M
authors.lastname: Kumar
authors.forename: Smriti
authors.initials: S
authors.lastname: Srivastava
authors.forename: Rajesh
authors.initials: R
authors.lastname: Dabur
mesh_terms: D000215:Acylation; D000277:Adjuvants, Pharmaceutic / Q000737:chemistry* / Q000494:pharmacology; D000818:Animals; D000900:Anti-Bacterial Agents / Q000494:pharmacology; D001409:Bacillus cereus; D002478:Cells, Cultured; D055598:Chemical Phenomena; D003198:Computer Simulation; D003374:Coumarins / Q000494:pharmacology*; D004357:Drug Synergism; D006094:Gram-Positive Bacteria / Q000187:drug effects* / Q000472:pathogenicity; D006461:Hemolysis; D006801:Humans; D008826:Microbial Sensitivity Tests; D013211:Staphylococcus aureus
chemical_list: D000277:Adjuvants, Pharmaceutic; D000900:Anti-Bacterial Agents; D003374:Coumarins