166 research outputs found
ANTIMICROBIAL AND IN SILICO ADMET SCREENING OF NOVEL (E)-N-(2-(1H-INDOL-3-YL-AMINO) VINYL)-3-(1-METHYL-1H-INDOL-3-YL)-3-PHENYLPROPANAMIDE DERIVATIVES
Objective: Synthesis, in silico absorption, distribution, metabolism, excretion, toxicity (ADMET) and in vitro antimicrobial screening of (E)-N-(2-(1H-indol-3-ylamino) vinyl)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanamide derivatives.Methods: (E)-N-(2-(1H-indol-3-ylamino)Â vinyl)-3-(1-methyl-1H-indol-3-yl)-3Â phenylpropane-amide derivatives were synthesized by combining indole ethanolamine and substituted Meldrum's adduct. The synthesized compounds were subjected to in vitro antimicrobial study by cup plate method and in silico ADMET properties using ACD/I-Lab 2.0.Results: The in vitro antimicrobial screening against precarious pathogenic microorganisms viz, Pseudomonas aureginosa, Staphylococcus aureus, Escherichia coli, Vibrio cholerae, and the antifungal activity against Candida albicans, Aspergillus niger, Penicillin chrysogenum and Cladosporium oxysporum strains. The results revealed that compounds 5b, 5c, 5d and 5e showed good antimicrobial property and obeyed the in silico pharmacokinetic parameters.Conclusion: The encouraging results exhibited by the compounds (E)-N-(2-(1H-indol-3-ylamino) vinyl)-3-(1-methyl-1H-indol-3-yl)-3-phenyl propanamide derivatives, 5(a-e) can be explored as possible hits in antimicrobial therapy. The molecules obey the Lipinski rule of five when tested in silico and can be used in understanding the quantitative structure-activity relationship (QSAR) parameters
Stranding of spinner dolphin, Stenella longirostris (Gray, 1828) at Karwar, Karnataka
A spinner dolphin, Stenella longirostris , locally
called ‘handi meenu’ was noticed in dead condition
floating near the marine cage farm of CMFRI, Karwar,
approximately 600 m away, from sea shore of
Aligadda village in the evening hours on 31st August
2012. The specimen was an adult female of 175 cm
total length and 55 kg weight. The animal had a small
injury near its left eye probably as a result of getting
entangled in fishing nets or got injured in purse-seine
operation which resulted in its death
2-(4-Bromophenyl)-2-oxoethyl anthracene-9-carboxylate
In the title compound, C23H15BrO3, the anthracene ring system is essentially planar [maximum deviation = 0.29 (2) Å] and makes a dihedral angle of 5.74 (8)° with the mean plane of the bromo-substituted benzene ring. An intramolecular C—H⋯O hydrogen bond generates an S(9) ring motif. In the crystal, molecules are linked by C—H⋯O interactions, forming a two-dimensional network parallel to the ac plane. π–π stacking interactions are observed between benzene rings [centroid–centroid distances = 3.5949 (14) and 3.5960 (13) Å]
ANTIPROLIFERATIVE, ADME AND POTENTIAL IN SILICO G6PDH INHIBITORY ACTIVITY OF NOVEL 2-(1-BENZOFURAN-2-YL)-4-(5-PHENYL-4H-1, 2, 4-TRIAZOL-3-YL) QUINOLINE DERIVATIVES
Objectives: Synthesis of new 2-(1-benzofuran-2-yl)-4-(5-phenyl-4H-1, 2, 4-triazol-3-yl) quinoline and its derivatives for antiproliferative potential against cancer cells.Methods: The general methods were employed for the synthesis and the structures were confirmed by IR, 1H-NMR, 13C-NMR and mass spectral analysis. The antiproliferative activity was performed by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay and molecular docking study were performed by Auto Dock Tools. In silico Absorption-Distribution-Metabolism-Excretion-Toxicity (ADMET) study for the drug, likeliness was carried out on ACD/lab-2.Results: The compound 3l showed 44, 44, 38 and 37 % inhibition against MCF-7, HepG2, Colo205 and HeLa cell lines, respectively; whereas, the compounds 3i and 3j exhibited 49 and 42 % inhibition against MCF-7 cell line. The molecular docking study revealed that the compound 3i has the lowest binding energy (-8.60 Kcal mol-1), suggesting to be potentially best inhibitor of Glucose-6-phosphate dehydrogenase (G6PDH). The in silico ADME analysis also revealed that compound 3i does not violate any of the Lipinski rules of five and has the best stimulative human colonic absorption up to 95 %.Conclusion: The study reveals that the compounds containing benzofuran coupled nitrogen heterocycles are essential for activity as they possess excellent drug-like characteristics.Â
Synthesis And Characterization Of Graphene Oxide –Polyoxometalate Composite Material For Device Applications
Polyoxometalates (POMs) consisting of clusters of d-block transition metals and oxygen
atoms represent an important class of water soluble polynuclear nanomaterial. The tuneable
size, structure and elemental composition of POM draws considerable attention for the
development of functional composite materials of desired chemical and electronic
properties.[1] Graphene can be the promising support for POMs due to its low band gap
energy and fast electron transport properties. These properties of grapheme facilitates
transport of electrons of POMs rapidly and effectively.[2] In the present investigation,
graphene oxide (GO) and reduced graphene oxide (rGO) have been used as a support for
POM-graphene composites for semiconductor, hydrogen production applications.[2] The
deposition of POM on graphene oxide sheets were carried out through electron transfer
interaction and electrostatic interaction between POM and GO sheets. ...
Ethyl 4-(4′-heptanoyloxyphenyl)-6-methyl-3,4-dihydropyrimidin-2-one-5-carboxylate Prevents Progression of Monocrotaline-induced Pulmonary Arterial Hypertension in Rats
Therapies to prevent onset and progression of pulmonary arterial pressure are not very effective yet. This study was designed to investigate the effects of a novel dihydropyrimidinone, ethyl 4-(4′-heptanoyloxyphenyl)-6-methyl-3,4-dihydropyrimidin-2-one-5-carboxylate (H-DHPM) on pathogenesis of monocrotaline (MCT)-induced pulmonary arterial hypertension (PAH). For the same purpose, rats were injected intraperitoneally (i.p.) a single dose (60 mg/kg) of MCT which led to development of PAH in 21 days. MCT insult caused high mortality, pulmonary vascular and parenchymal remodelling. Since the course of PAH pathogenesis is characterised by an early onset and progression phases, H-DHPM was administered i.p. at 30 mg/kg dosage in MCT pre-injected animals either from day 0 through day 21 or day 14 though day 21 of MCT injection in two separate treatment groups. H-DHPM significantly improved survival, prevented remodelling of pulmonary vasculature and parenchyma and subsequently ameliorated PAH pathogenesis. Moreover, we observed significant decrease in right ventricle hypertrophy, measured by wet weight of right ventricle (RV) divided by wet weight of left ventricle plus septum (LV+S), in H-DHPM treated groups as compared to MCT injected animals. These findings suggest H-DHPM not only prevented development of PAH but also treated the PAH pathogenesis in progressive phase. In conclusion, our data determines H-DHPM, might be a future drug for the prevention of PAH
2-(4-Fluorophenyl)-2-oxoethyl 4-methoxybenzoate
In the title compound, C16H13FO4, the dihedral angle between the benzene rings is 84.28 (8)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the molecules to form a three-dimensional network. The crystal structure is consolidated by C—H⋯π interactions and short F⋯F contacts [2.7748 (14) Å] also occur
2-(4-Chlorophenyl)-2-oxoethyl 2,4-difluorobenzoate
The asymmetric unit of title compound, C15H9ClF2O3, consists of two crystallographically independent molecules. The dihedral angle between the two terminal benzene rings in one molecule is 7.92 (14)°, while that in the other molecule is 73.50 (16)°. In the crystal, molecules are stacked into columns along the b axis by intermolecular C—H⋯O hydrogen bonds. A π–π interaction with a centroid-to-centroid distance of 3.747 (2) Å further stabilizes the crystal structure
2-(4-Bromophenyl)-2-oxoethyl 4-methylbenzoate
The title compound, C16H13BrO3, consists of a toluene ring and a bromobenzene ring which are linked together by a 2-oxopropyl acetate group. The dihedral angle formed between the toluene and bromobenzene rings is 80.70 (7)°. In the crystal, intermolecular C—H⋯O hydrogen bonds link the molecules into a three-dimensional network
- …