Quantitative structure activity relationships studies of non-steroidal anti-inflammatory drugs: A review

Asirvatham, Sahaya; Dhokchawle, B. V.; Tauro, Savita

doi:10.1016/j.arabjc.2016.03.002

Cited by 25 publications

(21 citation statements)

References 81 publications

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“…As one of the common OTC analgesics, paracetamol structurally constitute an acidic moiety (anilide moiety of carboxylic acid or enols) attached to a planar, aromatic group 32 . The acidic group in paracetamol serves a major binding group (ionic binding) with plasma proteins.…”

Section: Discussionmentioning

confidence: 99%

Potential mechanistic profiling of an otc analgesic as a cytotoxic agent in the treatment of hepatocellular carcinoma

Sayour¹,

Basheer²,

Salam³

et al. 2018

actapharm

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While being a safe over the counter drug, paracetamol has also proved to be a cytotoxic agent for cultured hepatocellular carcinoma cells (HepG2). In order to understand the biochemical mechanisms underlying its cytotoxic ability, molecular docking of paracetamol with cyclin dependent kinase 2 protein (CDK2) and breast cancer type 2 susceptibility protein (BRCA2) plus cyclooxygenase 1 (COX1) enzyme protein was undergone. Computational simulation was performed using Schrödinger software to describe the details of binding between atoms of the active sites and paracetamol. All COX1, CDK2 and BRCA2 proteins showed binding scores with paracetamol. Their G-scores were-5.32,-5.61 and-6.08 respectively leading to selective inhibition of these proteins and loss of their cell cycle related activity. The binding strength of COX1 and CDK2 with paracetamol was mainly dependent on the hydrophobic residues, while that of BRCA2 was contributed to charged residues. Binding is responsible for the subsequent loss of activity of these cell cycle related proteins and eventual cancer cell death via apoptosis.

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Section: Discussionmentioning

confidence: 99%

Potential mechanistic profiling of an otc analgesic as a cytotoxic agent in the treatment of hepatocellular carcinoma

Sayour¹,

Basheer²,

Salam³

et al. 2018

actapharm

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“…Based on their selectivity, NSAIDs are (i) nonselective COX-1/COX-2 inhibitors, (ii) preferential COX-2 inhibitors with 5-50-fold selectivity and (iii) COX-2 inhibitors with >50-fold selectivity. NSAIDs are also classified according to their chemical structures and anti-inflammatory activities (Table 1) [2].…”

Section: Nsaids In Therapymentioning

confidence: 99%

Modifying the physicochemical properties of NSAIDs for nasal and pulmonary administration

Szabó‐Révész

2018

Drug Discovery Today: Technologies

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This review focuses on nasal and pulmonary delivery of NSAIDs (non-steroidal anti-inflammatory drugs) for fast-onset analgesia, for the potential prevention of Alzheimer's disease (AD), as well as for an add-on treatment in cystic fibrosis (CF) and non-small cell lung cancer (NSCLC). I discuss how the physicochemical properties of NSAIDs can be modified with respect to the biological characteristics of the target site. Innovative technology and/or dosage forms can promote an effective therapy.

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“…It is based on the fact that biological activity of a compound is a function of its physicochemical parameters, i.e. physical properties, such as molecular weight, solubility, surface tension, partition coefficient and chemical properties such as dissociation or ionization, electron density, and rate of hydrolysis, etc 23 . There are two main objectives for the development of QSAR: Development of predictive and robust QSAR, with a specified chemical domain, for prediction of activity of untested molecules and it can also act as an informative tool by extracting significant patterns in descriptors related to the measured biological activity leading to understanding of mechanisms of given biological activity.…”

Section: In Silico Analysismentioning

confidence: 99%

Untitled

2017

IJPSR

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Objective: Newly designed antipsoriatic agents which are substituted series of analogues of flavonoids (kaempferol and quercetin) that belong to the subclass flavonols were subjected to (2D-QSAR) analysis using VLIFEMDS-QSARPro software with an intention to derive and understand the possible correlation of biological activity as dependent variable and other descriptors like molecular weight, XLogP values as independent variables. It can be concluded that the current study provides better insight for designing and chemical synthesis of more potent antipsoriatic agents. Methods: Several statistical regression expressions were obtained using variable selection method as simulated annealing coupled with various model building methods like partial least squares (PLS) Regression, multiple linear regression (MLR) etc. Results: For the analogues of both quercetin and kaempferol, a total of 9 QSAR models were generated, each using test set of 15 and training set of 45 similar compounds. The best QSAR model generated by PLS model building method for quercetin was model Q4 with correlation coefficient r 2 of 0.9021 and significant cross validated correlation coefficient q 2 of 0.5791.Similarly, the best QSAR model generated by MLR method, for kaempferol was model K2 with r 2 of 0.687, significant q 2 of 0.5676. Both model Q4 and K2, gave significant results and revealed that presence of SdOE-index, SdsCH count favours the biological activity of quercetin analogues whereas presence of SdssCE-index contributes positively towards biological activity of analogues of kaempferol. This study suggests that such descriptors will be helpful in designing more potent antipsoriatic agents.

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Quantitative structure activity relationships studies of non-steroidal anti-inflammatory drugs: A review

Cited by 25 publications

References 81 publications

Potential mechanistic profiling of an otc analgesic as a cytotoxic agent in the treatment of hepatocellular carcinoma

Potential mechanistic profiling of an otc analgesic as a cytotoxic agent in the treatment of hepatocellular carcinoma

Modifying the physicochemical properties of NSAIDs for nasal and pulmonary administration

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