Letters in Drug Design & Discovery - Volume 14, Issue 1, 2017

The recognition of a foreign protein (antigen) by host B and/or T cells and the induction of immune response have a key role for the human immune system. The peptide binding to MHC proteins is a prerequisite for B or T-cell recognition. Determining the peptide-binding preferences exhibited by the MHC extensive set of alleles requires enormous experimental work. A more rational approach is the development of bio Read More

A quantitative structure-activity relationship (QSAR) study has been conducted on a series of oxadiazole and triazole substituted naphthyridines as HIV-1 integrase inhibitors. A multiple linear regression (MLR) analysis showed that the HIV-1 inhibition potency of the compounds was primarily governed by their molecular size and thus there could be dispersion interaction between the inhibitors and the enzyme. Using the MLR Read More

Targeting of MMP-9 could be a useful approach for anticancer therapy. The inhibitory activities of 23 flavonoids on tumor necrosis factors alpha (TNFα)-induced matrix metalloproteinases 9 (MMP-9) gene expression were analyzed quantitatively. To elucidate the relationships between the structural properties of flavonoids and their inhibitory activities, comparative molecular field analysis and comparative molecular similari Read More

The Src Homology 2 (SH2) domain of Stat3, which acts as therapeutic target, are used to treat multiple myeloma (MM). The activities of Tolyl-N-alkyl derivatives as Stat3 inhibitors were analyzed, using the three-dimensional quantitative structure-activity relationship (3D-QSAR) and molecular docking method. The final CoMFA and CoMSIA models yielded statistically significant results with the cross-validated correlation coefficie Read More

Bromodomains (BRDs) are important protein domains in the reading process of epigenetic marks. Recent studies have demonstrated that human BET protein BRD4 which contains bromodomains plays a critical role in cell proliferation, cancer growth and virus-host pathogenesis. In this work, a chemical-core substitution strategy was employed to identify BRD4 bromodomain inhibitors that had new and different chemical cores f Read More

In this work, a series of derivatives containing 1,2,3-triazole and isoxazole were synthesized. All of them were evaluated as novel dual AChE inhibitors. Most of synthesized compounds showed moderate to good inhibitory potency toward AChE. Among them, N-((1-(4-methylbenzyl)- 1H-1,2,3-triazol-4-yl)methyl)-5-(p-tolyl)isoxazole-3-carboxamide (5m) was the most potent AChE inhibitor, being 12-fold more potent than ri Read More

The physiological effects of glucagon like peptide-1 (GLP-1) are of great interest because of the potential clinical relevance of this peptide. In the pancreas, GLP-1 is believed to enhance insulin secretion through mechanism involving the regulation of ion channels for manipulating in vivo survival of GLP-1, two separate approaches can be seen-the development of analogs of GLP-1 or the use of selective enzyme inhibitors Read More

Background: Lipoxygenases(LOXs) are a family of enzymes which catalyze the oxidation of unsaturated fatty acids. Objective: To quantitatively disclose the relationship between activity and structure of a series of 12- LOX inhibitors. Method: 3D-QSAR (three dimensions quantitative structure-activity relationship) studies based on COMFA(comparative molecular field analysis) and COMSIA(comparative molecular similarity indice Read More

Quantitative structure-activity relationship (QSAR) and docking studies have been performed on a large series of cinnamic acid analogues studied by various authors as Epidermal Growth Factor Receptor (EGFR) inhibitors. A multiple linear regression (MLR) analysis has shown that electronic properties of these compounds are the governing factors of their activity and docking study has shown that compounds can form hydro Read More

Overexpression of antiapoptotic Bcl-2 family proteins plays an important role in tumor maintenance, progression, and chemo-resistance. Targeting these antiapoptotic proteins using nonpeptidic small molecule inhibitors is a new and appealing strategy for cancer therapy. In this study, a novel apogossypolone (ApoG2) derivative, 6, 7, 6', 7'- tetrahydroxy -3, 3'- dimethyl - [2, 2'] binaphthalenyl- 1, 4, 1', 4'- tetraone (compound 6) Read More

In continuation of our study on anticancer compounds, a series of novel artemisinin dimers have been synthesized and evaluated for their cytotoxic effects against three human cancer cell lines, including HepG2 (liver cancer), MCF-7(breast cancer) and HL-60 (leukemia cancer). The assay results showed that most of the compounds displayed inhibitory effects against all three human cancer cell lines tested, and seemed to be mor Read More

Background: Ovarian cancer is the ninth most common cancer. Microarray technology could analyze genes differentially expressed during cancer progression. Purpose: To analyze the molecular mechanisms of the development in ovarian cancer and screen potential therapeutic targets. Methods: GSE37582 was downloaded from Gene Expression Omnibus database. The dataset contained 121 lymphoblastoid cell lines (LC Read More

Background: Alpinia nigra is a well-known ethnomedicinally important plant used to treat many diseases in the folks. Objective: It has been investigated for its antileshmanial activity in this study. Method: Mature aromatic seeds were subjected to organic solvent (n-hexane, ethylaceate and methanol) extraction. All the extracts were tested against Leishmania donovoni promastigotes in vitro. The active extracts were sub Read More