Non-steroidal Anti-inflammatory Compounds Research Articles

In Vitro Inhibitory Effects of Some Antiviral, Antidiabetic, and Non-Steroidal Anti-Inflammatory Drug Active Compounds on α-Glucosidase and Myeloperoxidase Activities

In recent decades, interest in enzyme inhibition, such as myeloperoxidase (MPO) and glycosidases, has dramatically increased, mainly because these enzymes play a vital role in many biological processes. Based on the biological potential associated with these enzymes, instead of several glycosidase and myeloperoxidase (MPO) inhibitors that have been developed, there are not enough studies on the inhibition effects of widely used types of antivirals (aciclovir, tenofovir), oral antidiabetics (glibenclamide, glibornuride, glurenorm, met-formin), and non-steroidal anti-inflammatory drugs (NSAIDs) active substances (benzydamine HCl, diclofenac, indomethacin, ketorolac tromethamine, paracetamol, salicylic acid) today. For that reason, the aim of our study is to investigate the inhibition effects of these 12 different drug active substances on α-glucosidase and MPO activities. According to the obtained results, the screened drug active substances acyclovir, glibornuride, and paracetamol inhibited α-glucosidase with the lowest IC50 value, while similarly low values for MPO were found by tenofavir, glurenorm, and indomethacin. In our study, we can suggest that these active pharmaceu-tical ingredients may contribute to the pharmaceutical industry due to their inhibitory effects on α-glucosidase and MPO in vitro.

Etoricoxib-Cannabidiol Combo: Potential Role in Glioblastoma Treatment and Development of PLGA-Based Nanoparticles.

Glioblastoma (GBM) is the most frequently occurring primary malignant central nervous system tumor, with a poor prognosis and median survival below two years. Administration of a combination of non-steroidal anti-inflammatory drugs and natural compounds that exhibit a curative or prophylactic effect in cancer is a new approach to GBM treatment. This study aimed to investigate the synergistic antitumor activity of etoricoxib (ETO) and cannabidiol (CBD) in a GBM cell line model, and to develop poly(lactic-co-glycolic acid) (PLGA)-based nanoparticles (NPs) for these two substances. The activity of ETO+CBD was determined using the MTT test, cell-cycle distribution assay, and apoptosis analysis using two GBM cell lines, namely, T98G and U-138 MG. The PLGA-based NPs were developed using the emulsification and solvent evaporation method. Their physicochemical properties, such as shape, size, entrapment efficiency (EE%), in vitro drug release, and quality attributes, were determined using scanning electron microscopy, diffraction light scattering, high-performance liquid chromatography, infrared spectroscopy, and differential scanning calorimetry. The combination of ETO and CBD reduced the viability of cells in a dose-dependent manner and induced apoptosis in both tested GBM cell lines. The developed method allowed for the preparation of ETO+CBD-NPs with a spherical shape, mean particle size (MPS) below 400 nm, zeta potential (ZP) values from -11 to -17.4 mV, polydispersity index (PDI) values in the range from 0.029 to 0.256, and sufficient EE% of both drugs (78.43% for CBD, 10.94% for ETO). The combination of ETO and CBD is a promising adjuvant therapeutic in the treatment of GBM, and the prepared ETO+CBD-NPs exhibit a high potential for further pharmaceutical formulation development.

Preparasi dan Karakterisasi Sifat Fisikokimia Multikomponen Ketoprofen dengan Koformer Proline

Ketoprofen is a non-steroidal anti-inflammatory compound (NSAID) which has low solubility in water. The aim of this study was to increase the dissolution rate of ketoprofen by forming multicomponent ketoprofen-Proline with ratio of 1:1, 1:2, and 2:1 by using solid state grinding method. Samples were characterized by Powder X-Ray Diffractometry (PXRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared (FTIR) Spectroscopy, scanning electron microscope (SEM) analysis, solubility test, dissolution rate profile, and stability test. The results indicates the formation of a eutectic mixture of ketoprofen-Proline. From the study of the ketoprofen–proline eutectic mixture, the eutectic point in ratio 2:1 was obtained 54,763℃. The PXRD spectra did not form new crystal habit, the highest solubility test of the eutectic mixture of ketoprofen-proline showed an increase respectively 2,671 times in ratio 1:2. Stability test showed that ketoprofen-proline was not stable at 75% relative humidity (RH) 40℃ degree during 6 months storage because it deformed the solid phase into the liquid phase.

PREPARATION AND CHARACTERIZATION PHISICOCHEMICAL PROPERTIES OF MULTI COMPONENT KETOPROFEN WITH CO-FORMER GLUTAMINE

Ketoprofen is a non-steroidal anti-inflammatory compound (NSAID) which has low solubility in water. This study aimed to increase the dissolution rate of ketoprofen by forming multicomponent ketoprofen-glutamine in ratios of 1:1, 1:2, and 2:1 using the solid-state grinding method. The samples were characterized using Powder X-Ray Diffractometry (PXRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared (FTIR) Spectroscopy, Scanning Electron Microscope (SEM), solubility, dissolution rate, and stability tests. These results indicated the formation of a eutectic mixture of ketoprofen-glutamine. From the study of the ketoprofen–glutamine eutectic mixture, the eutectic point at a ratio of 1:1 was obtained at 95.51°C. The PXRD spectra did not show new crystal habits; the solubility test of the eutectic mixture of ketoprofen-glutamine showed increases of 2.450, 2.518, and 2.374 times, respectively. The eutectic mixture of ketoprofen–glutamine had rod-like crystal particles that formed and aggregated. The samples showed an increased dissolution rate of ketoprofen. The stability test showed that ketoprofen-glutamine was stable during storage at 75% relative humidity (RH) and 40 °C for 6 months; there was only a decrease in intensity, as seen from the PXRD spectrum. Keywords: eutectic mixture, ketoprofen, glutamine, solubility, dissolution rate, stability

PENENTUAN DISOLUSI PADA OBAT SENYAWA KETOPROFEN SECARA SPEKTROFOTOMETRI

Research on dissolution determination of Ketoprofen compounds by Spectrophotometry. Ketoprofen is a non-steroidal anti-inflammatory drug compound (NSAID) that works as an anti-inflammatory. Anti-inflammatory here is a group of drugs used to reduce inflammation and relieve pain. The dissolution test is a method used to determine the content of active compounds that dissolve in drugs, where the time, temperature and media are set according to the human stomach and intestines, and can find out how much the content of active compounds dissolves in the human intestines and stomach. This dissolution test, then the ketoprofen drug is read by spectrophotometry. Test the dissolution by spectrophotometer at a wavelength of 260 nm using HCl 0.1 N and buffer pH 7.4. The results of the determination of the dissolution test of the active substance on ketoprofen at the acid stage obtained an average of 0.009% and at the pH 7.4 buffer stage obtained an average content of 86.4155%. It can be concluded that the determination of the ketoprofen dissolution test in the sample meets the requirements (MS), in accordance with the specifications of the Internal Standard of PT Novell Pharmaceutical Laboratories, namely at the acid stage not more than 10% of ketoprofen dissolved in 2 hours, and at the pH 7.4 buffer stage it has a requirement of 75%. ketoprofen dissolved in 45 minutes. In the dissolution of acidic media, 0.1 N HCl is used because its condition resembles that of the stomach.

Maximization of the photocatalytic degradation of diclofenac using polymeric g-C3N4 by tuning the precursor and the synthetic protocol

A green-oriented synthesis of highly photoactive nano-scaled graphitic carbon nitride (g-C3N4) is presented with water to be utilized as a critical reagent in order to tune desired physicochemical properties, and so, to elevate the photocatalytic activity. The materials’ optimization strategy involved the use of three precursors (melamine, urea or thiourea) and different thermal polycondensation (pyrolysis) durations. The synthesized materials were characterized by SEM, XRD, XPS, N2 sorption, FT-IR, and UV–vis DRS. Their photocatalytic activity against a non-steroidal anti-inflammatory pharmaceutical compound, diclofenac, was evaluated under ultraviolent irradiation, also investigating the influence of pH, photocatalyst dosage/mass and concentration of H2O2. The results revealed that the precursor, pyrolysis time and use of water effect significantly the physicochemical features and the photocatalytic activity. Urea-derived samples showed the highest specific surface areas and smallest crystalline domains, as well as the highest photocatalytic efficiency. The involved mechanisms were examined by exploring the optical properties, the role of the photo-generated radicals and the reactive oxygen species, as well as LC-MS analysis. The Orbitrap high-resolution mass-spectrometry analysis revealed the formation of 26 transformation products governed by different processes such as hydroxylation and further oxidation to keto derivatives and ring opening, decarboxylation/hydroxylation with further oxidation, dichlorination, and lactam formation.

Synthesis of Novel Multifunctional bora-Ibuprofen Derivatives

A unique class of β-boron-functionalized non-steroidal anti-inflammatory compound (pinB-NSAID) was previously synthesized via copper-catalyzed 1,2-difunctionalization of the respective vinyl arene with CO2 and B2pin2 reagents. Here, pinacolylboron-functionalized ibuprofen (pinB-ibuprofen) was used as a model substrate to develop the conditions for pinacol deprotection and subsequent boron functionalization. Initial pinacol-boronic ester deprotection was achieved by transesterification with diethanolamine (DEA) from the boralactonate organic salt. The resulting DEA boronate adopts a spirocyclic boralactonate structure rather than a diazaborocane–DABO boronate structure. The subsequent acid-mediated hydrolysis of DEA and transesterification/transamination provided a diverse scope of new boron-containing ibuprofen derivatives.

SIG-1451, a Novel, Non-Steroidal Anti-Inflammatory Compound, Attenuates Light-Induced Photoreceptor Degeneration by Affecting the Inflammatory Process.

Age-related macular degeneration is a progressive retinal disease that is associated with factors such as oxidative stress and inflammation. In this study, we evaluated the protective effects of SIG-1451, a non-steroidal anti-inflammatory compound developed for treating atopic dermatitis and known to inhibit Toll-like receptor 4, in light-induced photoreceptor degeneration. SIG-1451 was intraperitoneally injected into rats once per day before exposure to 1000 lx light for 24 h; one day later, optical coherence tomography showed a decrease in retinal thickness, and electroretinogram (ERG) amplitude was also found to have decreased 3 d after light exposure. Moreover, SIG-1451 partially protected against this decrease in retinal thickness and increase in ERG amplitude. One day after light exposure, upregulation of inflammatory response-related genes was observed, and SIG-1451 was found to inhibit this upregulation. Iba-1, a microglial marker, was suppressed in SIG-1451-injected rats. To investigate the molecular mechanism underlying these effects, we used lipopolysaccharide (LPS)-stimulated rat immortalised Müller cells. The upregulation of C-C motif chemokine 2 by LPS stimulation was significantly inhibited by SIG-1451 treatment, and Western blot analysis revealed a decrease in phosphorylated I-κB levels. These results indicate that SIG-1451 indirectly protects photoreceptor cells by attenuating light damage progression, by affecting the inflammatory responses.

Iron, Neuroinflammation and Neurodegeneration.

Disturbance of the brain homeostasis, either directly via the formation of abnormal proteins or cerebral hypo-perfusion, or indirectly via peripheral inflammation, will activate microglia to synthesise a variety of pro-inflammatory agents which may lead to inflammation and cell death. The pro-inflammatory cytokines will induce changes in the iron proteins responsible for maintaining iron homeostasis, such that increased amounts of iron will be deposited in cells in the brain. The generation of reactive oxygen and nitrogen species, which is directly involved in the inflammatory process, can significantly affect iron metabolism via their interaction with iron-regulatory proteins (IRPs). This underlies the importance of ensuring that iron is maintained in a form that can be kept under control; hence, the elegant mechanisms which have become increasingly well understood for regulating iron homeostasis. Therapeutic approaches to minimise the toxicity of iron include N-acetyl cysteine, non-steroidal anti-inflammatory compounds and iron chelation.

Green method development approach of superheated water liquid chromatography for separation and trace determination of non-steroidal anti-inflammatory compounds in pharmaceutical and water samples and their extraction

Non-steroidal anti-inflammatory drugs (NSAIDs) are pharmaceutical compounds with anti-inflammatory, analgesic, and antipyretic effects. Herein, a simple and rapid high-temperature liquid chromatography and superheated water chromatography method was developed and validated for the trace determination of NSAID residues of ketoprofen, naproxen, sodium diclofenac, and ibuprofen in water samples. The NSAIDs were separated in less than five minutes using buffered distilled water as the mobile phase and ODS Zirconia RP-C18 column as the stationary phase. Linearity was observed in the van’t Hoff plots of the tested drugs by employing a low acetonitrile percentage (20% ACN) in the mobile phase, without any significant changes in their retention mechanisms. However, nonlinear van’t Hoff plots were obtained for the superheated water chromatography data of the tested drugs because of significant changes in their retention factors, transition stage of the stationary phase, or the mobile phase properties. The limits of detection for ketoprofen, naproxen, sodium diclofenac, and ibuprofen were 14, 2, 4.2, and 32 µg L −1 , respectively, and their limits of quantification were 44, 8, 12, and 98 µg L −1 , respectively. The accuracy and precision parameters were determined for selected drugs, where the relative standard deviations were in the range of ± 0.2179–2.6741%. In addition, these conditions were employed for the removal of NSAIDs from the water samples using carbon nanotubes. The proposed system was applied for the separation and analyses of drugs in water and pharmaceutical samples, and acceptable recoveries of 90.48–98.15% for the water samples and 99.9–100.08% for the pharmaceutical samples were obtained.

Chalcones and their B-aryl analogues as myeloperoxidase inhibitors: In silico, in vitro and ex vivo investigations

In the present study, a series of chalcones and their B-aryl analogues were prepared and evaluate as inhibitors of myeloperoxidase (MPO) chlorinating activity, using in vitro and ex vivo assays. Among these, B-thiophenyl chalcone (analogue 9) demonstrated inhibition of in vitro and ex vivo MPO chlorinating activity, exhibiting IC50 value of 0.53 and 19.2 µM, respectively. Potent ex vivo MPO inhibitors 5, 8 and 9 were not toxic to human neutrophils at 50 µM, as well as displayed weak 2,2-diphenyl-1-pycrylhydrazyl radical (DPPH•) and hypochlorous acid (HOCl) scavenger abilities. Docking simulations indicated binding mode of MPO inhibitors, evidencing hydrogen bonds between the amino group at 4′position (ring A) of chalcones with Gln91, Asp94, and Hys95 MPO residues. In this regard, the efficacy and low toxicity promoted aminochalcones and arylic analogues to the rank of hit compounds in the search for new non-steroidal anti-inflammatory compounds.

Feprazone Prevents Free Fatty Acid (FFA)-Induced Endothelial Inflammation by Mitigating the Activation of the TLR4/MyD88/NF-κB Pathway.

Increased levels of free fatty acid (FFA)-induced endothelial dysfunction play an important role in the initiation and development of atherosclerosis. Feprazone is a nonsteroidal anti-inflammatory compound. However, the beneficial effects of feprazone on FFA-induced endothelial dysfunction have not been reported before. In the current study, we found that treatment with feprazone ameliorated FFA-induced cell death of human aortic endothelial cells (HAECs) by restoring cell viability and reducing the release of lactate dehydrogenase (LDH). Importantly, we found that treatment with feprazone ameliorated FFA-induced oxidative stress by reducing the production of mitochondrial reactive oxygen species (ROS). In addition, feprazone prevented FFA-induced expression and secretion of proinflammatory cytokines and chemokines, such as chemokine ligand 5 (CCL5), interleukin-6 (IL-6), and interleukin-8 (IL-8). We also found that feprazone decreased the expression of matrix metalloproteinase-2 (MMP-2) and matrix metalloproteinase-9 (MMP-9). Interestingly, we found that feprazone reduced the expression of cell adhesion molecules, such as vascular cell adhesion molecule-1 (VCAM-1) and intercellular cell adhesion molecule-1 (ICAM-1). Our results also demonstrate that feprazone prevented FFA-induced activation of the toll-like receptor 4 (TLR4)/myeloid differentiation factor 88 (MyD88)/nuclear factor kappa-B (NF-κB) signaling pathway. These findings suggest that feprazone might serve as a potential agent for the treatment of atherosclerosis by improving the endothelial function.

Recent advances in using of chitosan-based adsorbents for removal of pharmaceutical contaminants: A review

During recent years, the pharmaceutical compounds have been considered as an emerging water micro-pollutant, due to their potential eco-toxicity. Among the various treatment approaches, the adsorption method has been found an attractive, simple and powerful tool for the removal of these compounds. Recently, the chitosan-based materials (composite), as an eco-friendly biopolymers class, show remarkable promise for effective adsorption of these compounds. This paper aims to establish criteria for choosing the finest chitosan-derivatives through a critical review and assess the published researches dealing with the effectiveness of them in the adsorptive removal of pharmaceutical compounds. This is followed by a preliminary summary for pharmaceutical contaminants adsorption performance of studied chitosan-based materials in tables. In this review article, the pharmaceutical materials also introduced into three categories as antibiotics (tetracycline, amoxicillin, etc.), non-steroidal anti-inflammatory (diclofenac, ibuprofen, etc.) and other pharmaceutical compounds (hydroquinone, fluoxetine, etc.), and the employed adsorbents for their removal were studied. This review provides information for the development of composite adsorbents, enhancement of adsorption ability by modification with different functional groups, real wastewater treatment, multicomponent adsorption, regeneration enhancement and fixed-bed studies which is helpful for readers to water and wastewater treatment process at both laboratory and field scales. Along this line, the impact of the various parameters (pH, sorbent amount, initial concentration, temperature, etc.) and the adsorption mechanism are also briefly discussed. • Pharmaceutical compounds have been considered as an emerging water micro-pollutants. • Chitosan-based materials are promising as drug adsorbents in removal investigations. • pH, temperature and ionic strength were found as the most effective parameters.

Interactions of Potential Anti-COVID-19 Compounds with Multispecific ABC and OATP Drug Transporters.

During the COVID-19 pandemic, several repurposed drugs have been proposed to alleviate the major health effects of the disease. These drugs are often applied with analgesics or non-steroid anti-inflammatory compounds, and co-morbid patients may also be treated with anticancer, cholesterol-lowering, or antidiabetic agents. Since drug ADME-tox properties may be significantly affected by multispecific transporters, in this study, we examined the interactions of the repurposed drugs with the key human multidrug transporters present in the major tissue barriers and strongly affecting the pharmacokinetics. Our in vitro studies, using a variety of model systems, explored the interactions of the antimalarial agents chloroquine and hydroxychloroquine; the antihelmintic ivermectin; and the proposed antiviral compounds ritonavir, lopinavir, favipiravir, and remdesivir with the ABCB1/Pgp, ABCG2/BCRP, and ABCC1/MRP1 exporters, as well as the organic anion-transporting polypeptide (OATP)2B1 and OATP1A2 uptake transporters. The results presented here show numerous pharmacologically relevant transporter interactions and may provide a warning on the potential toxicities of these repurposed drugs, especially in drug combinations at the clinic.

Severe mammary fibroepithelial hyperplasia due to single injection of medroxyprogesterone acetate in two male cats

ABSTRACT: Thirty and forty days after a 50 mg medroxyprogesterone acetate injection, respectively, two mixed-breed, 7 and 8-month-old entire male cats presented diffuse enlargement of thoracic and abdominal mammary glands, with ulceration, abscessation and necrosis. One patient was treated with 10 mg/kg aglepristone, antibiotic therapy, analgesic and non-steroidal anti-inflammatory compound; however a worse enlargement of mammary glands, necrosis and clinical condition was noted two days after antiprogestin injection. The second patient was submitted to surgical procedure without previous medical treatment. A partial bilateral mastectomy and conventional orchiectomy were performed, and both patients presented no clinical abnormalities 10 days after surgical treatment. In the male cat, the interruption of progesterone associated mammary fibroepithelial hyperplasia cannot be based in gonadectomy, being antiprogestin treatment the primary approach. Mastectomy can be a treatment option in selected cases, such as the two cases presented here, in case of antiprogestin treatment failure or in case of extensive ulceration, necrosis and risk of sepsis.

Simultaneous HPLC Analysis of Acemetacin and Indometacin in Plasma and Its Application to Bioavailability Study

Acemetacin is a new potent non-steroidal anti-inflammatory compound which is used for the treatment of arthritis and rheumatic diseases. To establish an assay condition for bioavailability study of acemetacin, high-performance liquid chromatographic (HPLC) method using UV detection for the determination of acemetacin and its metabolite indometacin in blood has been developed. Samples were analysed with Luna C18 column (250×4.6 mm, 5 μm, Phenomenex) which maintained at 40oC. The mobile phase was composed of 0.02M phosphate buffer (pH 4.5):methanol=45:55. The flow rate was 1.4 mL/min. UV absorbance was monitored at 254 nm. Typical retention times were 23, 31 and 34 min for flubiprofen (internal standard), acemetacin and indometacin, respectively. Calibration curves for the determination of acemetacin and indometacin in plasma showed a good linearity at a concentration range from 100 to 3000 ng/mL(r2=0.999). Blood samples of eight human volunteers who had received 3 tablets of 60 mg of acemetacin orally were analysed with HPLC and pharmacokinetic parameters were evaluated. The developed analytical method afforded a simple, rapid and sensitive assay for the measurements of acemetacin and its metabolite, indometacin in plasma and can be employed for bioavailability study for acemetacin formulations.

Chitosan tailor-made membranes as biopolymeric support for electromembrane extraction

A chitosan membrane composed by 60% (w/w) chitosan and 40% (w/w) Aliquat®336 has been proposed as a new biopolymeric support for electromembrane extraction. The new support has been characterized by Scanning Electron Microscopy, resulting a 30–35 µm thickness. Amoxicillin, nicotinic acid, hippuric acid, salicylic acid, anthranilic acid, ketoprofen, naproxen and ibuprofen have been successfully extracted using the proposed support. Better enrichment factors were obtained for the acidic polar analytes than for the non-steroidal anti-inflammatory compounds (ranging from 118 for hippuric acid and 20 for ibuprofen). Electromembrane extraction was developed applying a DC voltage of 100 V, 1-octanol as supported liquid membrane and 20 min of extraction. The target analytes have also been satisfactorily extracted from human urine samples, providing high extraction efficiencies. The chitosan membrane is presented as a promising alternative for supporting liquid membrane compared to commonly used materials for this purpose.

Synthesis and biological properties of aryl methyl sulfones

A novel group of aryl methyl sulfones based on nonsteroidal anti-inflammatory compounds exhibiting a methyl sulfone instead of the acetic or propionic acid group was designed, synthesized and evaluated in vitro for inhibition against the human cyclooxygenase of COX-1 and COX-2 isoenzymes and in vivo for anti-inflammatory activity using the carrageenan induced rat paw edema model in rats. Also, in vitro chemosensitivity and in vivo analgesic and intestinal side effects were determined for defining the therapeutic and safety profile. Molecular modeling assisted the design of compounds and the interpretation of the experimental results. Biological assay results showed that methyl sulfone compounds 2 and 7 were the most potent COX inhibitors of this series and best than the corresponding carboxylic acids (methyl sulfone 2: IC50 COX-1 = 0.04 and COX-2 = 0.10 μM, and naproxen: IC50 COX-1 = 11.3 and COX-2 = 3.36 μM). Interestingly, the inhibitory activity of compound 2 represents a significant improvement compared to that of the parent carboxylic compound, naproxen. Further support to the results were gained by the docking studies which suggested the ability of compound 2 and 7 to bind into COX enzyme with low binding free energies.The improvement of the activity of some sulfones compared to the carboxylic analogues would be performed through a change of the binding mode or mechanism compared to the standard binding mode displayed by ibuprofen, as disclosed by molecular modeling studies. So, this study paves the way for further attention in investigating the participation of these new compounds in the pain inhibitory mechanisms. The most promising compounds 2 and 7 possess a therapeutical profile that enables their chemical scaffolds to be utilized for development of new NSAIDs.

Phenytoin induced Stevens Johnson syndrome: a case report

Stevens-Johnson syndrome (SJS) is a rare consequence of hypersensitivity reaction precipitated by certain drugs and viral infections. It is an idiosyncratic drug reaction usually associated with drugs like anti-epileptics, non-steroidal anti-inflammatory compounds and antibiotics. The overall incidence of this entity is very low and is life-threatening if undiagnosed and untreated. The syndrome is characterized by purpuric macules and bullous eruptions involving the mucous membrane which may be followed by systemic manifestations. The mechanism of SJS due to drugs is not fully defined. Delayed Hypersensitivity reaction mediated by T lymphocytes in response to a drug is thought to be responsible. Here authors present a case of SJS induced by phenytoin in an adult male. The case warrants the need of adopting a meticulous approach while prescribing phenytoin. The case is being reported to accentuate the importance of adverse drug reactions and to emphasize the importance of reporting such reactions ensuring efficient pharmacovigilance.

Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

Experimental and theoretical studies on the optimized geometrical structure, electronic and vibrational characteristics of (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid are presented employing B3LYP/6–311++G (d,p) basis set. Simulated FT-IR and FT-Raman spectra were in concurrence with the observed spectra attained in a spectral range of FT-IR (4000 − 400 cm−1) and FT-Raman (4000 − 100 cm−1). Quantum chemical calculations and the comprehensive vibrational assignments of wavenumbers of the optimized geometry using Potential Energy Distribution (PED) were calculated with scaled quantum mechanics. The infrared intensities and Raman intensities of (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid were reported. Frontier molecular orbital analysis and reactivity parameters were calculated. Molecular Electrostatic Potential (MEP), Natural Bond Orbital (NBO) analysis, Non Linear Optical (NLO) behavior and thermodynamic properties were studied. In addition, the Mulliken charge distribution and Fukui function were analyzed. Molecular docking was used to dock in the title molecule into the active site of the protein 5L9B which belongs to the class of proteins exhibiting the property as a HIF1A (Hypoxia-inducible factor 1-alpha) expression inhibitor and the minimum binding energy was detected to be −6.2 kcal/mol.