Current Issue : October - December Volume : 2014 Issue Number : 4 Articles : 5 Articles
Novel molecules can be used to treat the microbial infections including resistance microorganisms. DNA gyrase is an essential enzyme belongs to a class of topisomerases IV which is essential for DNA synthesis leads to DNA transcription and replication. Sterol 14α-demethylase is an enzyme that transferred the electrons from one molecule to another and catalyses the oxidation or reduction reactions. The compounds AIA-II, AIA-I and DP-1 were showed potent against the DNA gyrase with glide score -11.37, -8.94 and -8.53 as compared with standard amikacin, ciprofloxacin and streptomycin with glide score -13.88, -9.28 and -8.37. The compounds AIA-I and AIA-II were showed more potent against the sterol 14α-demethylase with glide score 11.13 and -10.07 as compared with standard amikacin and ciprofloxacin with glide score -9.87 and -5.85....
COX-2 inhibitors are used to treat pain due to rheumatoid arthritis. NSAID’s is one such category which is used widely to treat pain but due to its ulcerogenic and thromboembolic effect it has been used cautiously and therefore the search for a new COX-2 inhibitor is always a necessity. The present approach of synthesizing (E)-(substituted)benzylidene-1-isonicotinoylpyrazolidine-3,5-dione (4.1-4.6) as selective COX-2 inhibitors is headed towards the same. Six compounds were synthesized and evaluated by computational methods for their stability and toxicity. The structure of the synthesized pyrazole derivatives was proved by means of IR, 1H-NMR, (EI) mass. The synthesized compounds were analyzed using docking studies, for various parameters like hydrophobicity, hydrogen bonding, sitemap interactions and toxicity. Among the synthesized compounds, 4.2 exhibited significant glide score as an analgesic using 5COX as receptor and all the compound were found to be toxic especially due to fragment T_HAR_HET_OT and to a lesser extent due to fragment T_HAR_HAT_HAT08....
Pyrazolo[3,4-d]pyrimidine derivatives constitute an interesting class of heterocycles because of their synthetic versatility, effective biological activities and pharmacological importance as purine analogs 1-aryl-4-benzylidenehydrazinyl-3-methylsulphanyl-pyrazolo[3,4-d]pyrimidines derivatives were taken from the Mohammed K Abd El Hamid et al., having anti breast cancer activity. In this present research work 16 molecules were studied for the docking study using the software SYBYL-X2.0. Orientation pattern, best poses, hydrogen bond interaction, was studied for getting the possible significant molecule. From this study 6 compounds show the significant docking score and the compound no. 13 (3.9336) having the best docking score as compare with the standard gefitinib docking score (2.6148)....
There is increase in the number of cases of diabetics day by day. Inhibitors of protein tyrosine phosphatase can desirable to achieve antidiabetic activity. Bromophenols are the compounds reported as the inhibitors of protein tyrosine phosphatase 1B. Hence a series of bromophenol derivatives compounds were taken from Dayong Shi et al., to inhibit protein tyrosine phosphate 1B for antidiabetic activity. In the present research 28 molecules were studied for the docking study. Orientation pattern, best poses, hydrogen bond interaction were studied for getting the possible significant molecule. The result showed that 10 molecules have shown significant score in docking. Out of that the molecule 2a has shown best score. Docking study was carried out with the software SYBYL X2.0. Computational approach was employed so as to achieve the better chemical entity that can inhibit the protein tyrosine phosphatase 1B....
There is increase in the number of cases of diabetics day by day. Oxozolone derivatives can desirable to achieve antidiabetic activity. Oxozolone are the compounds reported in many biological activity and we are interested in antidiabetic activity. Hence a series of oxozolone derivatives compounds were taken from Mariappan G for antidiabetic activity. In the present research 10 molecules and 2 standard molecules were studied for the docking study. Orientation pattern, best poses, hydrogen bond interaction were studied for getting the possible significant molecule. The result showed that 2 molecules have shown significant score in docking. Out of that the molecule 3 has shown best score. Docking study was carried out with the software SYBYL X2.0. Computational approach was employed so as to achieve the better chemical entity that can shown the good antidiabetic activity....
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