NDLI: In silico docking studies of non-azadirachtin limonoids against ecdysone receptor of Helicoverpa armigera (Hubner) (Lepidoptera: Noctuidae)

Content Provider	Springer Nature Link
Author	Yadav, Ravi Prakash Syed Ibrahim, Kalibulla Gurusubramanian, Guruswami Senthil Kumar, Nachimuthu
Copyright Year	2015
Abstract	Although specific binding of 20-hydroxyecdysone (20E) and its analogs (ecdysteroids) to the ecdysone receptor ligand-binding domain (EcR-LBD) in insects has been well documented, information on the EcR-ligand binding in Helicoverpa armigera is limited. Hence, an attempt has been made to screen effective natural plant-based agonists from a library of 25 non-azadirachtin neem limonoids and was compared with the commercially available insecticide, tebufenozide, through in silico approach. Results indicated that six compounds, namely nimbolide, azadirone, nimolinone, meliacinol, nimbocinol, azadiradione, efficiently docked with the active site of H. armigera EcR-LBD. The binding energies of top-ranked six molecules ranged from −10.54 to −12.22 kcal/mol, which was superior to the third-generation insect growth regulator (IGR), tebufenozide RH5992. Two factors are especially important in binding: (1) the residues Cys 508 and Asn 504, which are the most common in hydrogen-bonding interactions and (2) hydrophobic pocket residues—Asn 504, Met 507, Val 416, Tyr 408 and Thr 343. We also recognized one aromatic ring, 3–7 vicinal acceptors and 1–3 distal hydrophobic groups as minimum pharmacophoric feature. A significant correlation coefficient of 0.6823 was observed supporting positively the docking studies. These data could help in the application of natural compounds as alternatives to chemicals in pest management.
Starting Page	2621
Ending Page	2631
Page Count	11
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	24
Issue Number	6
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2015-01-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	20-hydroxyecdysone Molecular docking Ecdysteroid receptor Ecdysteroid agonists Tebufenozide Helicoverpa armigera Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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