Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach

Abstract

In the current study, experimental (UV-visible, Fourier transform infrared [FTIR], 1 H-NMR and scanning electron microscope) and computational (UV-visible, FTIR, 1 H-NMR, HOMO-LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the first time. Computational studies were performed at the HF/6-311G(d,p) level of theory. It was found that experimental values of UV-visible, FTIR, 1 H-NMR and geometric data were in very good agreement with the computational ones. The current study may assist future studies, like spectral analysis, pesticide(s) detection, surface behaviour and decomposition analysis of top selling titled pesticides of world market.

Determination of phytochemical, antioxidant, antimicrobial, and protein binding qualities of hydroethanolic extract of Celastrus paniculatus

“…However, a poor correlation among the MC assay, FRAP assay, and superoxide anion free radicals assay of sample to TPC/TFC has been noticed. It might belong to the other diverse mechanisms of action of these assays [12][13][14][15][16]. Moreover, from Table 2, it is apparent that plant extract under the study has mild TPC and high TFC content with very good antioxidant potential.…”

“…Hence, in the present study, the antioxidant activity was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging [9,18,19], metal chelating (MC) [8,9], ferric reducing ability of plasma (FRAP) [10], reducing power [7,8], scavenging activity of superoxide anion [9], and nitric oxide (NO) scavenging activity [6]. Quantitative analysis of TFC and TPC was analyzed as per the protocols explained in literature [11][12][13][14][15][16][17]. Protein binding and binding constant calculations of drugs under the study were performed by well-described methods in literature [18][19][20][21][22].…”

“…Different method to measure the antioxidant capacity covers all the mechanism of antioxidant action [8][9][10]. Richness of antioxidant quality of any plant or herbal drug is the symbol of valuable food/drug supplement which may control the damage of biological molecules through different mechanisms [12][13][14][15][16]. These antioxidant-rich products/compounds inhibit the free radicals including SAs (O 2˙) , peroxide (ROO˙), and hydroxyl radical (OH˙), in biological system, and consequently rejuvenate the body functions.…”

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

“…The following sub-sections show the computational protocol used to yield the low-energy conformers of GPS and its hydrates. The geometric parameters such as bond lengths and bond angles of the low-energy GPS structure are reported in Table 1 and compared with the computed and experimental results of Kumar et al 26 It is worth recalling that, the computed results of Kumar et al have been succeeded using the HF/6-311++G(d,p) method. The root means square error (RMSE) of our results and the computed ones from Kumar et al 26 yielded 0.109 and 0.120 A for bond length, respectively, and 5.68 and 7.07 for bond angles, respectively.…”

N-Acetylcysteine Attenuates Monocrotophos-induced Toxicity by Mitigating Oxidative Stress and Structural Changes in Rat Liver

“…Despite its restricted to use label, it is used extensively in various crops like rice, cotton, soybeans, sugarcane, maize, groundnut, etc. (Kumar et al 2018;Dash and Osborne 2020). Due to its wide spread use, MCP possesses major environmental risk factors for nematodes, arthropods, shes and mammals including humans.…”