Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of Gallic acid imprinted polymers

Pardeshi, Sushma; Dhodapkar, Rita; Kumar, Anupama

doi:10.1016/j.saa.2013.07.067

Cited by 52 publications

(32 citation statements)

References 22 publications

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“…Multiple studies have obtained experimental and simulated IR spectra of GA. 76,82,93 The experimental and calculated frequencies differ quite signicantly due to strong intermolecular H-bonding (Fig. 6).…”

Section: Structural Facetmentioning

confidence: 96%

Gallic acid: a versatile antioxidant with promising therapeutic and industrial applications

2015

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Oxidative stress, a result of an overproduction and accumulation of free radicals, is the leading cause of several degenerative diseases such as cancer, atherosclerosis, cardiovascular diseases, ageing and inflammatory diseases. Polyphenols form an important class of naturally occurring antioxidants, having innumerable biological activities such as anticancer, antifungal, antibacterial, antiviral, antiulcer and anticholesterol, to name a few. Among various polyphenols, gallic acid (3,4,5-trihydroxybenzoic acid), a naturally occurring low molecular weight triphenolic compound, has emerged as a strong antioxidant and an efficient apoptosis inducing agent. Starting from the bioavailability and the biosynthetic pathway of gallic acid, this review includes various in vitro, in vivo and in silico studies providing the mode of action, radical scavenging activity, ability to inhibit lipid peroxidation, maintenance of endogenous defense systems and metal ion chelation by this triphenolic molecule, along with a comprehensive overview of factors responsible for its high antioxidant activity. Gallic acid derivatives have also been found in a number of phytomedicines with diverse biological and pharmacological activities, including radical scavenging, interfering with the cell signaling pathways and apoptosis of cancer cells. The diverse range of applications of this simple polyphenol is due to a fine amalgam between its antioxidant and prooxidant potential. The existing literature on this dual behavior of gallic acid and its derivatives is reviewed here. This is followed by an account of their potential clinical and industrial applications.

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Section: Structural Facetmentioning

confidence: 96%

Gallic acid: a versatile antioxidant with promising therapeutic and industrial applications

2015

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“…Molecular modeling study was performed to study the interaction between SA and 4HBA with CTS. The nature of the template–monomer complex determines the stability and efficiency of the imprinted polymers . As a measure of the affinity between the template and the monomer, the changes in the Gibbs free energy (ΔG) during template–monomer complex formation was calculated and was found to be higher for the CTS‐4HBA complex (‐18.96 Kcal/mol) as compared to CTS‐SA complex (‐13.40 Kcal/mol).…”

Section: Resultsmentioning

confidence: 99%

“…Molecular modeling studies can prove to be very useful for the selection of suitable template and monomer for the synthesis of imprinted polymers. Molecular modeling studies include several steps, mentioned as follows …”

Section: Experimentationmentioning

confidence: 99%

Ion cum molecularly dual imprinted polymer for simultaneous removal of cadmium and salicylic acid

Rahangdale

Kumar

Archana

et al. 2017

J of Molecular Recognition

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Ion cum molecularly dual imprinted polymer (DMIP) was synthesized for the simultaneous removal of salicylic acid (SA) and cadmium (Cd) by suspension polymerization method using chitosan (CTS) as functional polymer, epichlorohydrin as cross-linker, and 4-hydroxy benzoic acid (4HBA) as well as Cd as organic and inorganic templates, respectively. Use of the dummy template 4HBA during the synthesis of DMIP had the advantage of creating imprinted cavities in DMIP, which depicted good uptake for SA. Scanning electron microscopy and Fourier transform reported on the removal of both organic and inorganic pollutants simultaneously. Thus, attention needs to be given on developing more efficient method for removal of organic and inorganic pollutants simultaneously. 1-5In recent years, molecularly imprinting technique has gained much attention because it is a simple and convenient method to develop synthetic polymers showing high affinity towards the targeted analyte.It involves the formation of prepolymerisation complex between the template and functional monomer through covalent or noncovalent interaction in the presence of cross-linking agent. After polymerisation, template molecule is removed using suitable extracting solvent leaving behind memory sites that are complementary to template molecule. 6-10The super cross-linked nature of molecularly imprinted polymers (MIPs)imparts it high physical and chemical stability. In addition, MIPs can be reused without remarkable decrease in their binding capacity. 10-12Ion imprinting technique is a branch of MIP, widely used for synthesizing materials that are capable of recognizing metal ions. Ion imprinted polymers are highly cross-linked polymers synthesized in the presence of metal ion as the template. The template ion is then subsequently removed to get the ion imprinted polymers showing high selectivity towards targeted metal ion. 13,14Dual template imprinting can have several advantages over the conventional technique involving single template. Conventional

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“…The formation of di-hydrogen bond between the carboxylic acid groups of the GA and AA is the main interaction responsible for the recognition of the GA. [11,12] The MIPs exhibited binding for the structural analogues up to some extent due to the presence of carboxylic group in the structurally similar compounds. However, the variation in the molecular size due to the lacking of one ÀOH group in the structural analogues hindered the accessibility of the imprinting sites.…”

Section: Selectivity Analysismentioning

confidence: 99%

Effect of some polymerization methods on the imprinting performance of molecularly imprinted polymers for molecularly imprinted solid-phase extraction application

Pardeshi

Dhodapkar

Kumar

2014

Journal of the Chinese Advanced Materials Society

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The present work describes a solid-phase extraction (SPE) procedure using the molecularly imprinted polymers (MIPs) in order to obtain a cleaner extract and high recovery from a highly complex and aqueous herbal matrix. MIPs with a similar composition of precursors were synthesized by bulk (MIP B ), precipitation (MIP P ) and reverse microemulsion polymerization (MIP R ) methods, and the resulting MIPs were characterized by scanning electron microscopy and Fourier transform infrared spectroscopy. The MIPs were used as sorbent in SPE procedure to study their imprinting performance in the aqueous conditions. The molecularly imprinted solid-phase extraction (MISPE) procedure for selective extraction of gallic acid (GA) from the herbal extract was performed. MIP R have shown the superior performance with the 86% extraction of GA. It was observed that the morphology of the MIPs can be enhanced using various polymerization methods for improved SPE application.

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Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of Gallic acid imprinted polymers

Cited by 52 publications

References 22 publications

Gallic acid: a versatile antioxidant with promising therapeutic and industrial applications

Gallic acid: a versatile antioxidant with promising therapeutic and industrial applications

Ion cum molecularly dual imprinted polymer for simultaneous removal of cadmium and salicylic acid

Effect of some polymerization methods on the imprinting performance of molecularly imprinted polymers for molecularly imprinted solid-phase extraction application

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