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Molecular docking of triterpenoids from Neem with the ecdysone receptor of lepidopteran pests

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Title Molecular docking of triterpenoids from Neem with the ecdysone receptor of lepidopteran pests
 
Creator Khanna, Shruti
Sharma, Smriti
Kumari, Manisha
Tyagi, Kaveri
Handique, Jupita
Mishra, Laxmi
Monika
Sachdeva, Neelam
Mayandi, Divya Gnaneswari
 
Subject DAH
Docking
Ecdysone receptor
Moulting
Triterpenoids
 
Description 237-248
An in silico docking study was performed to evaluate the interaction of various triterpenoids present in neem with the
ecdysone receptor of two economically important lepidopteran pests viz., Helicoverpa armigera (HaEcR) and Plutella
xylostella (PxEcR). Twenty triterpenoids were selected for the study, and their docking scores with HaEcR and PxEcR were
calculated using the program AutoDock Vina. A commercially available DAH insecticide, tebufenozide, was used as a
reference ligand. Out of the twenty triterpenoids used for the study, six and nine triterpenoids recorded binding energy lower
than the reference ligand, tebufenozide, when docked with HaEcR and PxEcR, respectively. Four triterpenoids, viz.,
isomeldenin, azdiradione, 6-deacetylnimbinene, and nimocinol, docked effectively with the ecdysone receptor of both insect
pests. In addition, nimbinene and 6-deacetylnimbin also docked effectively with HaEcR and epoxyazadiradione and
nimbocinol with PxEcR. Most of the lead compounds were able to form hydrogen bonds with the ecdysone receptor
molecule. We found two key amino acid residues, Asn of HaEcR and Ser of PxEcR, at the 504th position, based on
their ability to form hydrogen bonds with many lead triterpenoids tested. Other residues, such as Trp 526 in HaEcR and Lys
372 and Phe 520 in PxEcR, were involved in hydrophobic and π-π stacking interactions with many lead triterpenoids,
suggesting these residues as an important point of interaction between receptor and ligand molecules. Triterpenoids such as
tirucallol, 3-tigloylazadirachtol, and azadirone, although recorded binding energy lower than tebufenozide when docked
with PxEcR, failed the prerequisite conditions laid down by Tice rule for a successful pesticide. The lower binding energy of
the lead compounds suggests their stable interaction with the receptor molecule and their possible use as an ecdysone
agonist or antagonist for effective insect control.
 
Date 2023-07-31T10:07:02Z
2023-07-31T10:07:02Z
2023-07
 
Type Article
 
Identifier 0976-0512 (Online); 0976-0504 (Print)
http://nopr.niscpr.res.in/handle/123456789/62386
https://doi.org/10.56042/ijnpr.v14i2.4208
 
Language en
 
Relation A01N 27/00, A01N 65/00, A01N 65/00, A01N 65/26, A01P
 
Publisher NIScPR-CSIR, India
 
Source IJNPR Vol.14(2) [June 2023]