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Chandra Vishalakshi Gopalapura Javaregowda Beeranahally Haruvegowda Doreswamy Srikantamurthy Ningaiah Umesha K Bhadraiah Kempaiah Kemparaju Mahendra Madegowda 《Bioinformation》2014,10(7):413-418
Tyrosine kinase receptor and protein kinases drawn much attention for the scientific fraternity in drug discovery due to its
important role in different cancer, cardiovascular diseases and other hyper-proliferative disorders. Docking studies of pyrazole
derivatives with tyrosine kinase and different serine/threonine protein kinases were employed by using flexible ligand docking
approach of AutoDock 4.2. Among the molecules tested for docking study, 2-(4-chlorophenyl)-5-(3-(4-chlorophenyl)-5-methyl-1-
phenyl-1H-pyrazol-4-yl)-1,3,4-thiadiazole (1b), 2-(4-methoxyphenyl)-5-(3-(4-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazol-4-yl)-
1,3,4-thiadiazole (1d) and 2-(4-chlorophenyl)-5-(3-(4-chlorophenyl)-5-methyl-1-phenyl-1H-pyrazol-4-yl)-1,3,4-thiadiazole (2b)
revealed minimum binding energy of -10.09, -8.57 and -10.35 kJ/mol with VEGFR-2 (2QU5), Aurora A (2W1G) and CDK2 (2VTO)
protein targets, respectively. These proteins are representatives of plausible models of interactions with different anticancer agents.
All the ligands were docked deeply within the binding pocket region of all the three proteins, showing reasonable hydrogen bonds.
The docking study results showed that these pyrazole derivatives are potential inhibitor of all the three protein targets; and also all
these docked compounds have good inhibition constant, vdW + Hbond + desolv energy with best RMSD value. 相似文献
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Kavitha CV Basappa Swamy SN Mantelingu K Doreswamy S Sridhar MA Shashidhara Prasad J Rangappa KS 《Bioorganic & medicinal chemistry》2006,14(7):2290-2299
A one-pot, three-component, microwave irradiated and conventional solution-phase synthesis of bioactive venlafaxine analogs such as 2,3-disubstituted-1,3-thiazolidin-4-ones 3a-j under mild conditions and their characterization are reported. The novel thiazolidin-4-ones, 3-(2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl)-2-phenyl-thiazolidin-4-one 3a, 2-(2,6-difluorophenyl)-3-(2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl)thiazolidin-4-one 3c, and 2-(furan-2-yl)-3-(2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl)thiazolidin-4-one 3i, were characterized by the single crystal X-ray diffraction method. The cyclohexane ring of all the three molecules is in chair conformation. All the synthesized compounds were screened for their efficacy as antimicrobials in vitro by the disk diffusion and microdilution method against pathogenic strains such as Bacillus subtilis, Escherichia coli, Pseudomonas fluorescens, Xanthomonas campestris pvs, Xanthomonas oryzae, Aspergillus niger, Aspergillus flavus, Fusarium oxysporum, Trichoderma species, and Fusarium monaliforme species. Among these compounds 3c, 3j, 3g, 3d, and 3e showed potent antimicrobial activity, when compared to standard drugs. 相似文献
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