title: In silico and bio assay of juvenile hormone analogs as an insect growth regulator against Galleria mellonella (wax moth) - Part I.
abstract: Juvenile hormone (JH) analogs are nowadays in use to control harmful pests. In order to develop new bioactive molecules as potential pesticides, we have incorporated different active structural features like sulfonamide, aromatic rings, amide group, and amino acid moiety to the base structure. We have screened a series of designed novel JH analogs against JH receptor protein (jhbpGm-2RCK) of Galleria mellonella in comparison to commercial insect growth regulators (IGRs) - Pyriproxyfen (T1) and Fenoxycarb (T2). All analogs exhibit the binding energy profile comparable to commercial IGRs. Based upon these results, a series of sulfonamide-based JHAs (T3-T8) as IGRs have been synthesized and characterized. Further, the efficacy of synthesized analogs (T3-T8) and commercial IGRs (Pyriproxyfen and Fenoxycarb) has been assessed against fourth instars larvae of G. mellonella under the laboratory conditions. LC50 values of all the analogs (T1-T8) against the fourth instars larvae were 9.99, 10.12, 24.76, 30.73, 38.45, 34.15, 34.14, 19.48 ppm and the LC90 153.27, 131.69, 112.15, 191.46, 427.02, 167.13, 217.10, 172.00 ppm, respectively. Among these analogs, N-(1-isopropyl-2-oxo-3-aza-3-N-ethyl-pentanyl)-p-toluene sulfonamide (T8) and N-(1-isopropyl-2-oxo-3-aza-3-N-ethyl-pentanyl) benzene sulfonamide (T7) exhibited the good pest larval mortality at different exposure periods (in hours) and different concentrations (in ppm) in comparison to in use IGRs- T1 and T2. Bio assay results are supported by docking at higher concentration. The present investigation clearly exhibits that analog T8 could serve as a potential IGR in comparison to in use IGRs (T1 and T2). The results are promising and provide new array of synthetic chemicals that may be utilized as IGRs.
authors.affiliation: a Department of Chemistry , National Institute of Technology , Hamirpur , HP 177005 , India.
authors.forename: Priyanka
authors.initials: P
authors.lastname: Sharma
authors.affiliation: b Institute of Environmental Science and Biotechnology , Hamirpur , HP 177001 , India.
authors.forename: Sunil
authors.initials: S
authors.lastname: Thakur
authors.affiliation: a Department of Chemistry , National Institute of Technology , Hamirpur , HP 177005 , India.
authors.forename: Pamita
authors.initials: P
authors.lastname: Awasthi
mesh_terms: D000818:Animals; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007605:Juvenile Hormones / Q000737:chemistry* / Q000494:pharmacology*; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009036:Moths / Q000187:drug effects*; D010641:Phenotype; D013329:Structure-Activity Relationship
chemical_list: D007605:Juvenile Hormones; D008024:Ligands
keywords: Galleria mellonella; docking; insect growth regulators (IGRs); juvenile hormone analogs (JHAs); juvenile hormone binding proteins (JHBP); juvenile hormones (JHs); larval mortality; lethal concentration (LC)