Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method.

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

Structural, vibrational, electronic and NMR spectral analysis of benzyl phenyl carbonate.

In the present work, we reported the combined experimental and theoretical study on molecular structure, vibrational spectra of Benzyl Phenyl Carbonate (BPC). The optimized molecular structure, natural atomic charges, vibrational frequencies and UV-Vis spectral interpretation of Benzyl phenyl carbonate have been studied by performing DFT/B3LYP level of theory with 6-31G(d,p) as basis set. The FT-IR, FT-Raman spectra were recorded in the region 400-4000 cm(-1) and 50-3500 cm(-1) respectively. UV-Vis spectrum of the compound was recorded in the region 200-800 nm and the electronic properties HOMO and LUMO energies were measured by time dependent DFT approach. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

The spectroscopic properties of anticancer drug Apigenin investigated by using DFT calculations, FT-IR, FT-Raman and NMR analysis.

The FT-Raman and FT-Infrared spectra of solid Apigenin sample were measured in order to elucidate the spectroscopic properties of title molecule in the spectral range of 3500-50 cm(-1) and 4000-400 cm(-1), respectively. The recorded FT-IR and FT-Raman spectral measurements favor the calculated (by B3LYP/6-31G(d,p) method) structural parameters which are further supported by spectral simulation. Additional support is given by the collected (1)H and (13)C NMR spectra recorded with the sample dissolved in DMSO. The predicted chemical shifts at the B3LYP/6-31G(d) level obtained using the Gauge-Invariant Atomic Orbitals (GIAO) method with and without inclusion of solvent using the Polarizable Continuum Model (PCM). By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. The UV-visible absorption spectra of the compound that dissolved in Ethanol, Methanol and DMSO were recorded in the range of 800-200 nm. The formation of hydrogen bond and the most possible interaction are explained using natural bond orbital (NBO) analysis. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and atomic charges of the title compound were investigated using theoretical calculations. The results are discussed herein and compared with similar molecules whenever appropriate.

Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory.

In the present study, the molecular confirmation, vibrational and electronic transition analysis of 5,7-dihyroxyflavone (Chrysin) were investigated using experimental techniques (FT-IR, FT-Raman and UV) and quantum chemical calculations by HF and DFT/B3LYP method with 6-31G(d,p) as basis set. The FT-IR and FT-Raman spectra in solid phase were recorded in the region 4000-400cm(-1) and 3500-50cm(-1) respectively. The UV absorption spectra of the title compound dissolved in water, methanol and ethanol were recorded in the range of 200-400nm. The complete vibrational assignments were performed on the basis of total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanic (SQM) method. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis have been investigated using theoretical calculations. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.

Analgesic, anti-inflammatory, antipyretic and toxicological evaluation of some newer 3-methyl pyrazolone derivatives.

In this paper, we described the pharmacological and toxicological studies of three pyrazolone derivatives namely PYZ1: 4-[4-N dimethylamino benzylidine]-3-methyl pyrazolin-5(4H)-one, PYZ2: 4-[2-chlorobenzylidine]-3-methylpyrazolin-5(4H)-one and PYZ3: 4-[benzylidine]-3-methylpyrazolin-5(4H)-one derivatives. Analgesic, anti-inflammatory and antipyretic studies of 3-methyl pyrazolone derivatives at 400 mg/kg, p.o. have shown significant activity as compared to control. Amongst three pyrazolone derivatives, PYZ2 was found to be more active. Based on the result of pharmacological studies, PYZ2 was selected for toxicological studies. Acute toxicity studies revealed that methyl pyrazolone derivatives are non-toxic in rats up to 5000 mg/kg, p.o. The subacute toxicity study of PYZ2 showed that decrease in Hb content, RBC and WBC count. In biochemical analysis level of blood glucose and bilirubin reduced where as AST, ALT and alkaline phosphatase level elevated. Histopathological studies revealed that there was mild toxicity on liver and kidney at 1000 mg/kg, p.o.

Evaluation of antioxidant potential of pyrazolone derivatives.

In this article the antioxidant property of pyrazolones derivatives (PYZ1 to PYZ10) are reported. It was assessed by estimation of Malonaldehyde (MDA) and 4-Hydroxyl-2-noneal (4-HNE) as lipid peroxidation markers in myocardial ischemic reperfusion injury. The inhibition of lipid peroxidation was compared with the standard ascorbic acid. Among synthesized derivatives PYZ2, PYZ3, PYZ7, PYZ8, PYZ9, and PYZ10 were found to have potent antioxidant effect against MDA marker. In case of 4-HNE, PYZ4, PYZ5, PYZ6, PYZ7, PYZ8, PYZ9 and PYZ10 were found to have effective antioxidant activity and the rest of the compounds are moderately active. Comparatively PYZ7, PYZ8, PYZ9 and PYZ10 are having effective role to control both MDA and 4-HNE generation. All the experimental data were statistically significant at p< 0.05 level. Interestingly, beyond its NSAID property, this study explores the protective role of pyrazolone derivatives in ischemic heart injury.

Assessment of Anti-inflammatory Activity of Taxus Baccata Linn. Bark Extract.

Taxus baccata (L) known as Sthauneyaka in Sanskrit(1) has wide range of biological activities including analgesic, anti-malarial, anti-rheumatic, sedative, anti-spasmodic, aphrodisiac and anti-asthmatic. In the present study, the dried and powdered bark of Taxus baccata (L) was extracted with 95% ethanol and ether at room temperature and screened for their anti--inflammatory activity by Carrageenan-induced paw edema method in rat. 95% ethanol extract exhibits potent anti-inflammatory activity at 200mg/kg four hours after administration in comparison with ether extract, as well reference standard, Aspirin. The observed pharmacological activities provide a scientific basis for the folklore use of the plant in treating acute inflammation.

Evaluation of Antioxidant Potential of Kaempferia rotunda Linn.

The plant Kaempferia rotunda Linn. has been explored for its anti oxidant potential in the present study. The antioxidant property was assessed by lipid peroxidation markers such as malonaldehyde (MDA) and 4-hydroxyl-2-nonenal (4-HNE). The lipid peroxidation byproducts are highly toxic and responsible for various diseases like myocardial infarction, diabetes mellitus, hepatic injury, atherosclerosis, rheumatoid arthritis and cancer. The chemical constituents of the plant were critically and qualitatively analyzed to confirm the presence of flavonoids and phenolic derivatives. Hence our objective has been designed to evaluate the antioxidant effect of Kaempferia rotunda linn. and its contribution to control the lipid peroxidation.