Screening of broad spectrum natural pesticides against conserved target arginine kinase in cotton pests by molecular modeling

Abstract

Cotton is an economically important crop and its production is challenged by the diversity of pests and related insecticide resistance. Identification of the conserved target across the cotton pest will help to design broad spectrum insecticide. In this study, we have identified conserved sequences by Expressed Sequence Tag profiling from three cotton pests namely Aphis gossypii, Helicoverpa armigera, and Spodoptera exigua. One target protein arginine kinase having a key role in insect physiology and energy metabolism was studied further using homology modeling, virtual screening, molecular docking, and molecular dynamics simulation to identify potential biopesticide compounds from the Zinc natural database. We have identified four compounds having excellent inhibitor potential against the identified broad spectrum target which are highly specific to invertebrates.

Potential Acetylcholinesterase Inhibitor Acting on the Pesticide Resistant and Susceptible Cotton Pests

“…Coulombic interactions were truncated at 0.9 nm, and the van der Waals force was maintained constant at 1.4 nm. 37 …”

“…A maximum of 32 conformers were generated for each ligand structure. 37 The native and mutant AChE proteins were prepared using the protein preparation wizard of Maestro, and the structures were energy minimized using the Optimized Potentials for Liquid Simulations 2005 (OPLS2005) force field. A cubic grid box (gridbox X, Y, and Z ranges were 30, 30, and 30, respectively) was created around the active site comprising SER262, HIS501, GLU388, and TRP392 of AChE protein.…”

“…LINCS algorithm was applied to measure bond lengths between hydrogen bonded atoms, and a time step of 2 fs was allowed. Coulombic interactions were truncated at 0.9 nm, and the van der Waals force was maintained constant at 1.4 nm …”

“…During ligand preparation, the pH was set to 7.0, and the tautomeric and ionization states were prepared using the Epic module. A maximum of 32 conformers were generated for each ligand structure . The native and mutant AChE proteins were prepared using the protein preparation wizard of Maestro, and the structures were energy minimized using the Optimized Potentials for Liquid Simulations 2005 (OPLS2005) force field.…”

Adsorbent-SERS Technique for Determination of Plant VOCs from Live Cotton Plants and Dried Teas

“…Therefore, VOCs can be used as an indicator of tea quality. , In addition, the VOCs emitted from live plants play an important ecological role by attracting predators to the insect herbivores feeding on the plant . Cotton (Gossypium hirsutum) is an important crop for fiber production but its productivity has been significantly affected by major pests: the cotton aphid (Aphis gossypii), cotton bollworm (Helicoverpa armigera), beet armyworm (Spodoptera exigua), and stink bug (Nezara viridula). , Herbivore-induced cotton volatiles can be utilized as a reliable indicator of insect infestation …”