Molecular Docking Analysis of Embelia ribes for Selected Constituents as Spodoptera frugiperda (Fall Armyworm) Beta Glycosidase and Caspase-1 Inhibitors

Insect pest control is one of the major issues facing the agriculture sector because of the need for new agrochemicals and biocontrol agents that are environmentally friendly, economically affordable, and safe for human health. Spodoptera frugiperda (fall armyworm) is one of the insect pests that ca...

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Bibliographic Details
Published in:Nature environment and pollution technology 2023-06, Vol.22 (2), p.1023-1028
Main Authors: Kumaraswamy, Srinivasan, Prabhakaran, Vasantha-Srinivasan, Narayanaswamy, Radhakrishnan
Format: Article
Language:English
Subjects:
Agrochemicals
Amino acids
Azadirachtin
Binding sites
Biological control
Caspase-1
Coenzyme Q10
Constituents
Corn
Crop damage
Crops
Embelia
Energy
Enzymatic activity
Enzymes
Fertilizers
Glycosidases
Inhibitors
Insecticides
Insects
Ligands
Molecular docking
molecular docking, spodoptera frugiperda, embelia ribes, embelin, vilangin
Myrsinaceae
Pest control
Pesticides
Pests
Phytochemicals
Potassium
Seeds
Sorghum
Spodoptera frugiperda
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Summary:Insect pest control is one of the major issues facing the agriculture sector because of the need for new agrochemicals and biocontrol agents that are environmentally friendly, economically affordable, and safe for human health. Spodoptera frugiperda (fall armyworm) is one of the insect pests that causes huge damage to various crops around the globe due to its generalist nature. In the present study, three selected Embelia ribes Burm F (Myrsinaceae) constituents, which include embelin, 5-O-methylembelin, and vilangin; one semi-synthetic compound (potassium embelate); three synthetic compounds, namely coenzyme Q10, dopaquinone, and idebenone; and two reference compounds (azadirachtin and amitraz) were assessed on the docking behavior of S. frugiperda (beta glycosidase and caspase-1. The docking studies showed that coenzyme Q10 exhibited the highest binding energies (-130.61 and -434.56 kcal.mol-1) for the target enzymes S. frugiperda (beta glycosidase and caspase-1, respectively). Thus, the present investigation provides new knowledge in understanding Embelia ribes Burm F (Myrsinaceae) constituents as possible inhibitors against S. frugiperda (beta glycosidase and caspase-1) enzyme activities. Furthermore, the present work can help to develop new insecticides and pesticides against S. frugiperda and other related insect pests.
ISSN:2395-3454
0972-6268
2395-3454
DOI:10.46488/NEPT.2023.v22i02.049