Current Issue : October - December Volume : 2017 Issue Number : 4 Articles : 5 Articles
Treatment of viral diseases is currently a challenging task because of drug resistance in antiviral treatment and insufficient efficacy of approved antiviral drugs. First generation non-nucleoside reverse transcriptase inhibitors (NNRTI) i.e nevirapine, delavirdine, efavirenz are playing crucial role in the treatment of HIV infection. Pharmacophore modeling of designed compounds is a predictive tool which has higher precision. In this article designed series of isatin derivatives and pharmacophore modeling study are reported. Molecules having common pharmacophoric features with marketed and the molecules undergoing clinical trials having NNRTI mechanism were docked with the crystal structure of proteins 5tuq (PDB file) and passed through ADME (absorption, distribution, metabolism and excretion) screening....
Background: The quinazoline are an important class of medicinal compounds that possess a number of biological\nactivities like anticancer, anticonvulsant and antioxidant etc.\nResults: We evaluated the previously synthesized quinazoline derivatives 1ââ?¬â??3 for their anticancer activities against\nthree cancer cell lines (HepG2, MCF-7, and HCT-116). Among the tested compounds, quinazolines 1 and 3 were\nfound to be more potent than the standard drug Vinblastine against HepG2 and MCF-7 cell lines. All the tested compounds\nhad less antioxidant activity and did not exhibit any anticonvulsant activity. Also, molecular docking studies\nwere performed to get an insight into the binding modes of the compounds with human cyclin-dependent kinase 2,\nbutyrylcholinesterase enzyme, human gamma-aminobutyric acid receptor. These compounds showed better docking\nproperties with the CDK2 as compared to the other two enzymes.\nConclusions: The overall study showed that thioxoquinazolines are suitable antitumor agents and they should be\nexplored for other biological activities. Modification in the available lot of quinazoline and synthesis of its novel derivatives\nis essential to explore the potential of this class of compounds. The increase in the threat and with the emergence\nof drug resistance, it is important to explore and develop more efficacious drugs....
Leukotrienes are biosynthesized by the conversion of arachidonic acid by 5-Lipoxygenase and play a key role in many inflammatory\ndisorders. Inspired by caffeic acid phenylethyl ester (CAPE) (2) and an analog carrying a triazole substituted by cinnamoyl\nand 5-LO inhibitors recently reported by our team, sixteen new CAPE analogs bearing substituted triazole were synthesized by\ncopper catalyzed Huisgen 1,3-dipolar cycloaddition. Compound 10e, an analog bearing p-CF3 phenethyl substituted triazole, was\nequivalent to CAPE (2) but clearly surpassed Zileuton (2), the only approved 5-LO inhibitor. Substitution of the phenethyl moiety\nby cyclohexylethyl, as with 12g, clearly increased 5-LO inhibition which confirms the importance of hydrophobic interactions.\nMolecular docking revealed new hydrogen bonds and ...
Background: Quantitative structure activity relationship was carried out to study a series of PIM1 and PIM2 inhibitors.\nThe present study was performed on twenty-five substituted 5-(1H-indol-5-yl)-1,3,4-thiadiazols as PIM1 and PIM2\ninhibitors having pIC50 ranging from 5.55 to 9 �¼M and from 4.66 to 8.22 �¼M, respectively, using genetic function algorithm\nfor variable selection and multiple linear regression analysis (MLR) to establish unambiguous and simple QSAR\nmodels based on topological molecular descriptors.\nResults: Results showed that the MLR predict activity in a satisfactory manner for both activities. Consequently, the\naim of the current study is twofold, first, a simple linear QSAR model was developed, which could be easily handled\nby chemist to screen chemical databases, or design for new potent PIM1 and PIM2 inhibitors. Second, the outcomes\nextracted from the current study were exploited to predict the PIM inhibitory activity of some studied compound\nanalogues.\nConclusions: The goal of this study is to develop easy and convenient QSAR model could be handled by everyone to\nscreen chemical databases or to design newly PIM1 and PIM2 inhibitors derived from 5-(1H-indol-5-yl)-1,3,4-thiadiazol....
A series of novel isatin-thiazole derivatives were synthesized and screened for their in vitro\nÃ?±-glucosidase inhibitory activity. These compounds displayed a varying degree of Ã?±-glucosidase\ninhibitory activity with IC50 ranging from 5.36 Ã?± 0.13 to 35.76 Ã?± 0.31 Ã?¼m as compared to the standard\ndrug acarbose (IC50 = 817.38 Ã?± 6.27 Ã?¼m). Among the series, compound 6p bearing a hydroxyl\ngroup at the 4-position of the right phenyl and 2-fluorobenzyl substituent at the N1-positions of\nthe 5-methylisatin displayed the highest inhibitory activity with an IC50 value of 5.36 Ã?± 0.13 Ã?¼m.\nMolecular docking studies revealed the existence of hydrophobic interaction, CH-Ãâ?¬ interaction,\narene-anion interaction, arene-cation interaction, and hydrogen bond between these compounds and\nÃ?±-glucosidase enzyme....
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