Posted by admin on Nov 30, 2019 in |
The geometrical structure and conformational energy stability of vinyl halides CH2=CH–X (X = F, Cl, and Br) were examined by using Density Functional Theory calculations (B3LYP method in combination with 6-311G* basis sets). The values of HOMO-LUMO gap (DE) for vinyl halides (fluoride, chloride and bromide) were 7.68 (eV), 7.10 (eV) and 6.55 (eV) respectively. The calculated geometrical parameters were in good agreement with the previously observed results. Both HOMO-LUMO gap and geometrical parameters were found to account for the stability of the molecules. Electron distribution in HOMO-LUMO Frontier molecular orbitals was investigated to show the charge transfer within the molecules. The atomic charges and molecular electrostatic potential were interpreted together to demonstrate the electrophilic -nucleophilic reactivity. The vibrational frequencies were computed, the comparison between the three halides revealed that vinyl chloride and vinyl bromide have strong C-X stretching vibrations bands, but for vinyl fluoride the bands are weaker, the intensity characterization increasing from F to Br...
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Posted by admin on Nov 30, 2019 in |
Quantitative structure relationship techniques (QSRT) is among the most widely used computational technology for analog-based drug design. A molecular modeling approach using theoretical, computational analysis through chem sketch ACD lab online software was done for determination of probable antimicrobial activity. To develop a pharmacophoric model for inhibition, QSRT parameters PCP, ADME, and toxicity has been used. BCF (Bioconcentration factor), adsorption coefficient, log P, log D values, plasma protein binding, P-gp inhibition, AMES test, hERg inhibition, estrogen receptor, and Lipinski’s type properties have been calculated. From a data set of 11 analogs, it has been concluded that all compounds are non-bio-accumulative, non-endocrine disruptors, non hERg inhibitors, genotoxic and within Lipinski’s criteria. None of the compounds are practically ionizable at various body pH values, and all are zwitterionic compounds. From these data and in-vitro antimicrobial data compounds, 5c and 5f can be exploited for the formulation of bactericide and fungicide with a slight modification in their...
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Posted by admin on Nov 30, 2019 in |
Objective: Physically modified forms of BCS class II drug Nabumetone (NBT) was studied for dissolution in water and pharmacopoeial dissolution media (2%w/v sodium lauryl sulfate in water). Characterization was to identify the suitability of physical processing like heating, cooling, grinding, and milling operations anticipated during commercial manufacturing of dosage forms. Materials and Methods: NBT was subjected to melting followed by quench cooling, grinding, and ball milling to alter the physical characteristics. These were subjected to dissolution studies and compared the values with the raw material. Characterization was done with DSC, FTIR, and PXRD. Results: The quench cooled form of NBT exhibited low dissolution in water compared to NBT raw material and size reduced samples. In water, the cumulative percentage release (CPR) of NBT after 120 min was found to be 4.64 ± 0.04, 4.62 ± 0.09, 4.50 ± 0.07 and 4.06 ± 0.04 for NBT raw material, ground NBT, ball-milled NBT and quench cooled NBT respectively. The CPR of NBT after 120 min in 2% SLS was 86.10 ±...
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Posted by admin on Nov 30, 2019 in |
Cancer is one of the emergings, and best-understood neoplasm’s from a genetic perspective, yet it remains the second most common cause of cancer-related death, indicating that some of its cancer cells are not removing completely by current therapies. Chitosan is a polysaccharide β-linked D-glucosamine and N-acetyl-D-glucosamine were used as conjugate to 5Fluorouracil. 5FU is one of the most commonly used drugs to treat cancer. The present invention relates the 5 Fluorouracil drug react with chitosan and formed chitosan – 5FU conjugate and used as Nobel anticancer models in zebrafish as an alternative model. The conjugated drug may highly selective and sustain release of drug to treat effectively colon cancer models in zebrafish. 5-fluorouracil react with chloroacetic acid in presence of potassium hydroxide gives 5-fluorouracil acetic acid. 5-fluorouracil acetic acid reacts with chitosan and formed chitosan -5FU conjugate. Characterization of chitosan folic acid and chitosan 5FU studied details by FTIR and NMR and showed well structural...
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Posted by admin on Nov 30, 2019 in |
2-Pyrazolines are well known, and important nitrogen-containing five-membered heterocyclic compounds which belong to the family of azoles and have been found to possess considerable activities, like anticancer, antibacterial, antifungal, immunosuppressant and antiamoebic activity. In the present work, ten novel pyrazolines were prepared from chalcones, characterized and evaluated for their antibacterial activity against Staphylococcus aureus and Escherichia coli using Ciprofloxacin as standard and using DMSO as a solvent. Their activity was evaluated by measuring the zone of inhibition in mm. All the compounds exhibited antibacterial activity against Staphylococcus aureus and Escherichia coli. Among ten derivatives of compounds synthesized, the derivative with 2-chloro and 4-chloro substituted phenyl rings attached to pyrazolines exhibited the highest activity against both types of organisms. The derivatives with an unsubstituted phenyl group attached to pyrazolines exhibited comparatively less activity. Thus it can be concluded that pyrazolines containing substituted phenyl groups are effective broad spectrum antibacterial agents, and they can be developed as effective antibacterial...
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