@article{PAR00012814,
  title = {{I}dentification of pyrazole derivative as an antiviral agent against chikungunya through {HTVS}},
  author = {{J}adav, {S}. {S}. and {S}inha, {B}. {N}. and {P}astorino, {B}. and de {L}amballerie, {X}avier and {H}ilgen-{F}eld, {R}. and {J}ayaprakash, {V}.},
  editor = {},
  language = {{ENG}},
  abstract = {{S}tructure based {H}igh-throughput {V}irtual {S}creening ({HTVS}) of {C}hik{V} ns{P}2 protease ({PDB}: 3{TRK}) with two publicly available database {ZINC}12 and {B}inding{DB} has been carried out to identify suitable inhibitors for the treatment of chikungunya infection. {HTVS} protocol implemented in {GLIDE} 5.0 ({S}chrodinger {LLC}) has been employed to screen the drug-like subset of {ZINC}12 (10,090,210) and protease inhibitors in {B}inding{DB} (83,000). {O}ne of the chemical scaffolds from the list of different chemical classes was selected for the synthesis of ({ZINC}04725220, compound 11). {F}ew more schiff's bases (13-21) were also synthesized with the intermediate 1,3-diphenyl-1{H}-pyrazole-4-carbaldehyde (4-6) and tested for anti-{C}hik{V} (strain {OPY}1, {R}eunion {I}sland 2006) activity using {C}ytopathic effect reduction ({CPE}) assay. {S}urprisingly, only compound 11({IC}50: 5 mu g/ml ie 14.15 mu {M}) has shown inhibitory activity against {C}hik{V}. {F}urther precise docking of compound 11 with target protein was carried out to understand the molecular interactions important for activity.},
  keywords = {{A}ntiviral ; chikungunya ; {HTVS} ; molecular docking ; pyrazole derivatives ; synthesis},
  booktitle = {},
  journal = {{L}etters in {D}rug {D}esign and {D}iscovery},
  volume = {12},
  numero = {4},
  pages = {292--301},
  ISSN = {1570-1808},
  year = {2015},
  URL = {https://www.documentation.ird.fr/hor/{PAR}00012814},
}