Designing, syntheses, characterization, computational study and biological activities of silver-phenothiazine metal complex

Kumar, Vijay; Upadhyay, Niraj; Manhas, Anu

doi:10.1016/j.molstruc.2015.06.055

Cited by 26 publications

(23 citation statements)

References 17 publications

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“…The theoretical, geometric parameters (bond lengths and bond angles, Huckel charge densities), polarizability, HOMO–LUMO energy difference and infrared intensities of the product in the ground state were calculated using HF method with the 6-311++G(d,p) basis set for the first time. Entire analysis was performed by GAMESS program package (Aihara 1999 ; Kumar et al 2015c , d ). The motive of the computational study was to assist and cross-check the experimental study and vice versa.…”

Section: Methodsmentioning

confidence: 99%

Unexpected formation of N′-phenyl-thiophosphorohydrazidic acid O,S-dimethyl ester from acephate: chemical, biotechnical and computational study

et al. 2015

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By the nucleophilic attack of phenylhydrazine on acephate in aqueous medium, a stable product N′-phenyl-thiophosphorohydrazidic acid O,S-dimethyl ester (1) was obtained and characterized by elemental, spectral and thermal analysis. Thermodynamic parameters, Ea, ΔH°, ΔS° and ΔG°, have found to be 62.15, −67.95, −0.068 and −20.05 kJ mol−1 according to the Coats–Redfern equation. Analysis of interaction of 1 with BSA protein was done by using the UV–Vis and FTIR spectroscopic methods. The observed binding constants was 1.12 (±0.09) × 104 M−1. The biological effect of 1 was checked on different plant growth-promoting (PGPR) strains such as Rhizobium leguminosarum, Pseudomonas fluorescens, Arthrobacter citreus, Bacillus brevis and Salmonella typhimurium and compared with parent molecule acephate where 1 has shown less toxicity against PGPRs as compared to acephate. The experimental results for geometric parameters and values of peak position in IR spectra have found to match excellently with the computational studies performed by GAMESS software package. Theoretically, twelve new analogs of 1 were prepared and their comparative reactivity (HOMO–LUMO energy) and biodecomposition (on the basis of polarizability) is discussed.Electronic supplementary materialThe online version of this article (doi:10.1007/s13205-015-0313-6) contains supplementary material, which is available to authorized users.

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Section: Methodsmentioning

confidence: 99%

Unexpected formation of N′-phenyl-thiophosphorohydrazidic acid O,S-dimethyl ester from acephate: chemical, biotechnical and computational study

et al. 2015

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“…Moreover, the acid dissociation constant (pKa values) has a direct relationship with pH values, so pKa values can play a significant role in decomposition (thermally, chemically and biochemically), persistence and reactivity of molecules [28][29][30][31][32][33]. The pKa values depend upon the number of dissociated hydrogen ions, and it is directly proportional to the stability of the molecule (ΔG = 2.303 RT pKa).…”

Section: Effect Of Ph Variation On Titled Moleculesmentioning

confidence: 99%

“…In spectroscopic analysis, very good agreement between computational and experimental data was observed. The negotiable differences were observed because theoretical calculations were performed in the gaseous phase, while the experimental results were obtained in the solid/liquid phase [32][33][34][35][36][37][38]. Excellent results were obtained for UV-visible analysis, where negligible difference was observed between the computational and experimental analysis.…”

Section: Experimental Cum Computational Comparative Spectroscopic Anamentioning

confidence: 99%

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

Kumar

Singh

Singh³

et al. 2018

Journal of Taibah University for Science

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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.

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“…Quoting an example, the mono and di-substituted chloro-derivatives of salicylic acid have been shown to be biologically active (Kantouch et al 2013 andShi et al 2007). In relation to its interaction with proteins, it has been observed that the SA and its derivatives possess low to medium covalent interaction with proteins like human serum albumin (HSA) and bovine serum albumin (BSA) (Kumar et al 2015a; Yin et al 2007 andLi et al 2011), that is known to be one of the most abundant proteins in blood and cerebrospinal fluid, playing a fundamental role in the distribution of essential transition metal ions across different parts of the human body. The use of metal complexes as drugs requires transportation of the metal ion in the body which is achieved by the formation of non-covalent coordination of the drugs with its targeted protein, particularly utilizing the amino acid side chains (Archibald et al 2013, Kaur et al 2017).…”

Section: Introductionmentioning

confidence: 99%

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

Kumar

Chawla

Cavallo

et al. 2018

Inorganica Chimica Acta

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CitationKumar V, Chawla M, Cavallo L, Basit Wani A, Manhas A, et al. (2017) Complexation of trichlorosalicylic acids by alkaline and first row transition metals as a switch for their antibacterial activity. Inorganica Chimica Acta. Available: http:// dx.NirajUpadhyay, Complexation of trichlorosalicylic acids by alkaline and first row transition metals as a switch for their antibacterial activity, Inorganica Chimica Acta (2017), doi: http://dx. Abstract:3,5,6-trichlorosalicylic acid (TCSA) does not show a good antibacterial activity. In contrast, here metal complexes with TCSA have shown better antibacterial activity for selected bacterial strains with a good degree of selectivity. Amongst the eight synthesized essential metal complexes complexed with TCSA, Mn(II)-TCSA and Ni(II)-TCSA have been found to be more effective with MIC range 20-50 µg/L as compared to control (chloramphenicol). The activity of an individual complex against different microbes was not found to be identical, indicating the usage of an individual metal chelate against a targeted bacterial strain. Further, the protein (BSA) binding constant of TCSA and its metal complexes were determined and ordered as Ca(II)-TCSA > Cu(II)-TCSA > Mg(II)-TCSA >> Mn(II)-TCSA >> Zn(II)-TCSA >>> Ni(II)-TCSA >>> Co(II)-TCSA > Fe(II)-TCSA > TCSA. The present study has confirmed enhanced antibacterial activities and binding constants for metal chelates of TCSA as compared to free TCSA, which seems directly related with the antioxidant activities of these complexes. Further, bearing the ambiguity related to the structural characterization of the metal complexed with TCSA ligands, DFT calculations have been used as the tool to unravel the right environment around the metals, studying basically the relative stability of square planar and octahedral metal complexes with TCSA.

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Designing, syntheses, characterization, computational study and biological activities of silver-phenothiazine metal complex

Cited by 26 publications

References 17 publications

Unexpected formation of N′-phenyl-thiophosphorohydrazidic acid O,S-dimethyl ester from acephate: chemical, biotechnical and computational study

Unexpected formation of N′-phenyl-thiophosphorohydrazidic acid O,S-dimethyl ester from acephate: chemical, biotechnical and computational study

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

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

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