Showing papers by "Badiadka Narayana published in 2018"
TL;DR: In this paper, several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II, including density functional theory (DFT) calculations, molecular dynamics simulations and molecular docking.
114 citations
TL;DR: Kinetics and Isotherm adsorption studies revealed pseudo second-order and Freundlich isotherm as befitting models.
106 citations
TL;DR: In this paper, two 8-hydroxquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5,chloro-7-iodo-eight-hydoxy quinoline (5CL7I8HQ), have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques.
38 citations
TL;DR: The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction and the chemical activity of the title compound was predicted with the help of HOMO-LUMO energy values.
26 citations
TL;DR: In this article, spectroscopic characterization of 5,7-dibromo-8-hydroxy quinoline (DBHQ) has been obtained theoretically and experimentally on the basis of potential energy distribution of vibrational modes.
16 citations
TL;DR: In this article, the density functional calculations were performed at the B3LYP/6-311++G (5D, 7F) level to find the geometrical parameters, vibrational wavenumbers and various molecular properties of three fluorophenyl derivatives, methyl 4,4″-difluoro-5′-methoxy-1,1':3′,1″-terphenyl-4′-carboxylate (MDFMTPC), 2,2'-disulfanediyl)bis[4,6-(4-
14 citations
TL;DR: In this paper, a combined spectroscopic and computational study of two 8-hydroxyquinoline derivatives, 8H5NQ and 5-chloro-8-hydroxquinoline (5CL8HQ) has been performed in order to perform detailed characterization and evaluation of their reactive properties.
12 citations
TL;DR: In this article, the theoretical analysis of 4-6-dimethyl dichlorophenyl (6DAMB) and 4-methylidene (4-5-dimethylammonopyridine (5DAMBs) was performed using the FT-IR and FT-Raman spectra.
6 citations
23 Aug 2018
TL;DR: In this paper, the in situ synthesis of gold nanoparticles (AuNPs) using silk fibroin (SF) extracted from Bombyx mori silk has been investigated.
Abstract: The synthesis of metal nanoparticles by eco-friendly procedures is a need of nanotechnology today. One such important approach which shows enormous potential is based on the in situ synthesis of gold nanoparticles (AuNPs) using silk fibroin (SF) extracted from Bombyx mori silk. The UV-visible absorption spectra confirmed the reduction of gold ions to gold nanoparticles by showing characteristic surface Plasmon resonance (SPR) in the wavelength range λ = 530-545 nm. The X-ray diffraction (XRD) measurement study suggests the synthesized metal gold nanoparticles are FCC crystal structure. Further, the transmission electron microscopy (TEM) images showed that the formed AuNPs are spherical, rod, hexagonal and triangle in shapes.
5 citations
TL;DR: In this paper, a single crystal X-ray of three chalcone derivatives, (2E)-3-(2-chlorophenyl) -1-(4-ethoxyphenyl) prop-2-en-1-one, was determined.
4 citations
08 May 2018
TL;DR: In this paper, the in situ synthesis of gold nanoparticles (AuNPs) using naturally available materials such as aqueous silk fibroin (SF) obtained from Bombyx mori silk.
Abstract: The synthesis of metal nanoparticales by environmentally friendly processes is an important aspect of nanotechnology today. One such approach that shows immense potential is based on the in situ synthesis of gold nanoparticles (AuNPs) using naturally available materials such as aqueous silk fibroin (SF) obtained from Bombyx mori silk. The UV-visible absorption study revealed the formation of AuNPs by showing characteristic surface plasmon resonance (SPR) band at 525 nm. The X-ray diffraction (XRD) analysis study suggests the synthesized gold nanoparticles are FCC crystal structure. The transmission electron microscopy (TEM) images showed that the formed AuNPs are spherical in shape with smooth edges.The synthesis of metal nanoparticales by environmentally friendly processes is an important aspect of nanotechnology today. One such approach that shows immense potential is based on the in situ synthesis of gold nanoparticles (AuNPs) using naturally available materials such as aqueous silk fibroin (SF) obtained from Bombyx mori silk. The UV-visible absorption study revealed the formation of AuNPs by showing characteristic surface plasmon resonance (SPR) band at 525 nm. The X-ray diffraction (XRD) analysis study suggests the synthesized gold nanoparticles are FCC crystal structure. The transmission electron microscopy (TEM) images showed that the formed AuNPs are spherical in shape with smooth edges.
TL;DR: In this article, the authors synthesize 4-propan-2-ylbenzaldehyde with substituted acetophenones using FT-IR, elemental analysis and single crystal X-ray diffraction.
TL;DR: In this paper, the title compound (Z)-4]-2-(3,4-difluorophenyl)hydrazono]-3-methyl-1H-pyrazol-5(4H)-one 4 was synthesized by the reaction of ethyl 2-[2.4]-3, 4-oxobutanoate 3 with hydrazine hydrate, followed by the treatment with ethyl acetoacetate, afforded intermediate 3.
Abstract: The title compound (Z)-4-[2-(3,4-difluorophenyl)hydrazono]-3-methyl-1H-pyrazol-5(4H)-one 4 was synthesized by the reaction of ethyl 2-[2-(3,4-difluorophenyl)hydrazono]-3-oxobutanoate 3 with hydrazine hydrate. The diazotization of 3,4-difluoroaniline, followed by the treatment with ethyl acetoacetate, afforded intermediate 3. The synthesized compound 4 was characterized by FTIR, 1H-NMR, 13C-NMR and LCMS, and it showed synergistic anti-inflammatory, antiproliferative and antibacterial activities.
01 Jan 2018
TL;DR: Imidazole derivatives I [1-(3,5-Difluoro-4-methylphenyl)-2-(4-fluorophenyl)-4-5-diphenyl-1H-IMIDazole and II [1]-2]-4-trifluor)-phenyl 1H-imidazoles have been synthesized by using multicomponent reaction (MCR) as mentioned in this paper.
Abstract: Imidazole derivatives I [1-(3,5-Difluoro-4-methylphenyl)-2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazole and II 2-(4-fluorophenyl)-4,5-diphenyl-1-(4-trifluoro)-phenyl-1H-imidazole] have been synthesized by using multicomponent reaction(MCR). The compounds (I & II) are crystallized in the monoclinic space group I2/a and in triclinic space group P-1 with unit cell parameters a = 22.1693(7), b= 8.1636(6), c=25.7250(19) A, β = 112.526(9)° and a = 9.2427(6), b = 13.4381(9), c =19.7520(4) A, α= 90.464(5)°, β = 99.530(5)°, γ=106.210(6)˚ respectively. The complexes have been characterized by single crystal X-ray crystallographic analysis which revealed the asymmetric unit of the compound II contains two crystallographically independent molecules with almost similar geometries. The crystal structures were solved by Direct Methods and refined by Full Matrix least squares procedure. The C-H …F [inter-molecular and intra-molecular] interactions plays an important role in stabilizing the crystal packing. Molecular docking studies were used to identify the inhibitory activity against fungal protein cyctochrome P450 14 α demethylase enzyme.
TL;DR: In this article, the structure of the title compound is determined by elemental analysis, FT-IR, 1H-NMR, 13C-NMRI and mass spectral data.
Abstract: Thia-Michael addition of 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazine-1-carbothioamide (1) with maleic anhydride results in the formation of the title compound 2-{[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinylidene}-4-oxo-1,3-thiazolidin-5-yl acetic acid 2. The precursor 1 is synthesized by the reaction of 4-hydroxy-3,5-dimethoxybenzaldehyde and thiosemicarbazide in the presence of glacial acetic acid as the catalyst. The structure of the title compound is determined by elemental analysis, FT-IR, 1H-NMR, 13C-NMR and mass spectral data. In order to determine the molecular interactions with the bacterial enzyme, the title compound is further docked into the active site of the MurB protein of Staphylococcus aureus (PDB ID: 1HSK). The in vitro antibacterial and antifungal activity of the title compound is carried out in order to appraise its antimicrobial efficacy by determination of zone of inhibition and minimal inhibitory concentration. The compound is also evaluated for its antioxidant property by 2,2-diphenyl-1-picryl-hydrazyl (DPPH) radical scavenging assay.
Journal Article•
TL;DR: Higher prevalence of brucellosis was observed in females than males, in private than Government farms and in 3-6 years age group than other age groups, and higher efficacy observed by ELISA followed by LFA, RBPT and STAT.
Abstract: The present study was undertaken to know the sero prevalence of brucellosis in buffaloes in Telangana State by employing Rose Bengal plate test (RBPT), Lateral flow assay (LFA), Standard Tube agglutination test (STAT) and Enzyme linked immunosorbent assay (ELISA). Out of 920 buffaloes screened, 36 males and 884 females, 32 from Government farms and 888 from private farms and 32 from 1-3 years old, 844 from 3-6 years old and 44 from above 6 years old. The sero prevalence was 5.65%, 5.76%, 5.43% and 5.98% by RBPT, LFA, STAT and ELISA respectively. The prevalence in males was 5.56% by RBPT, LFA and ELISA, whereas 2.78% by STAT and in females, 5.66%, 5.77%, 5.54% and 6.00% by RBPT, LFA, STAT and ELISA respectively. The prevalence in Government farms was 3.13% by RBPT, LFA and ELISA whereas zero by STAT and from private farms 5.74%, 5.86%, 5.63 % and 6.08% were positive by RBPT, LFA, STAT and ELISA respectively. The prevalence in 1-3 years age was, 3.13% by RBPT, LFA and ELISA, zero by STAT, from 3-6 years age, 5.92%,6.04%, 5.81% and 6.16% by RBPT, LFA STAT and ELISA respectively and from above 6 years age 2.27% by RBPT, LFA and STAT, whereas 4.55%by ELISA. Higher efficacy observed by ELISA followed by LFA, RBPT and STAT. The higher prevalence was observed in females than males, in private than Government farms and in 3-6 years age group than other age groups.
TL;DR: In the case of C11H8Cl2N2O3, the least squares plane of the central amide fragment makes dihedral angles of 49.3 and 77.9° with those of the benzene and pyrrolidine rings, respectively.
TL;DR: In this article, two compounds, 2-(4-Bromophenyl)-1-(3-chloro-2-methylphenyl)- 4,5-diphenyl-1H-imidazole (1) and 1-(3chloro-, 2-methyl-, 4-5-dimethylphenyl]-2-(4chlorophenyl), were synthesized by one-pot four-component reactions.
Abstract: Abstract 2-(4-Bromophenyl)-1-(3-chloro-2-methylphenyl)- 4,5-diphenyl-1H-imidazole (1) and 1-(3-chloro-2-methylphenyl)-2-(4-chlorophenyl)-4,5-diphenyl-1H-imidazole (2) were synthesized by one-pot four-component reactions. These compounds crystallize in the monoclinic crystal system with the space group P21/n. The crystal structures were solved by direct methods and refined by a full matrix least squares procedure to a final R value of 0.0572 (1) and 0.0588 (2) for 2748 and 2278 observed reflections, respectively. Molecular docking studies were implemented to understand the inhibitory activity of related compounds against glucosamine 6-phosphate (GlcN-6-P) synthase, the target protein for the antimicrobial agents.
TL;DR: The title hydrate, C13H10ClN3O·H2O, is the ortho-rhom-bic polymorph of the previously reported monoclinic compound.