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

Abstract

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.

Keywords

• molecular docking, spodoptera frugiperda, embelia ribes, embelin, vilangin