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Mol Cell Biochem

Title:		"Density-functional theory of the catnip molecule, nepetalactone"
Author(s):		Badshah SL; Jehan R;
Address:		"Department of Chemistry, Islamia College University Peshawar, Peshawar, 25120, Khyber Pakhtunkhwa, Pakistan. shahbiochemist@gmail.com. Department of Chemistry, Islamia College University Peshawar, Peshawar, 25120, Khyber Pakhtunkhwa, Pakistan"
Journal Title:		Mol Cell Biochem
Year:		2022
Volume:		20220125
Issue:		4
Page Number:		1139 - 1153
DOI:		10.1007/s11010-022-04366-8
ISSN/ISBN:		1573-4919 (Electronic) 0300-8177 (Linking)
Abstract:		"Nepetalactones belongs to the group of iridoid monoterpenoids, which are present in the aerial parts of nepeta plants. Nepetalactone is an attractant to feline animals causing euphoric effects, while it is a repellent to mosquitoes and cockroaches. It is also a pheromone for several insect aphid species. The main objective of this research was to study the electronic and spectral properties of nepetalactones. We investigated its structural properties using hybrid density-functional theory of B3LYP and WB97XD functional with the 6-311++G(d,p) basis set to optimize the geometry, and then computed the electronic structure, HOMO-LUMO, natural bond orbitals, molecular electronic potential and its contour map. We also obtained spectral signatures of NMR, IR and UV-Vis, and compared them with experimental data from the literature. The DFT study provided different electronic and spectral information that will be of value for further research on making new derivatives of nepetalactones for commercial purposes. Nepetalactones have a promising future in the development of novel mosquito repellents for the control of malaria and arboviral diseases"
Keywords:		"Animals Cats Cyclopentane Monoterpenes/*chemistry Insect Repellents/*chemistry Pyrones/*chemistry Spectroscopy, Fourier Transform Infrared Catnip Density-functional theory Iridoid monoterpenoids Nepetalactone Reactive sites;"
Notes:		"MedlineBadshah, Syed Lal Jehan, Rabiya eng 21-436 SRGP/R&D/HEC/2014/Higher Education Commision, Pakistan/ Netherlands 2022/01/26 Mol Cell Biochem. 2022 Apr; 477(4):1139-1153. doi: 10.1007/s11010-022-04366-8. Epub 2022 Jan 25"