Letters in Drug Design & Discovery - Volume 13, Issue 7, 2016

Background: In the recent years, the researches about HDAC inhibitors have become more and more extensive. Objective: This study explored molecular docking mode and three-dimensional quantitative structureactivity relationship (3D-QSAR) of 18 novel HDAC inhibitors involving in quinolone structure. Results: The molecular docking results showed that PHE198 might be a potential active residue against 18 HDAC inh Read More

In our previous work, some promising hits for Mtb-ASADH were identified using pharmacoinformatics approaches. Total ten compounds were selected for biological evaluation against Mtb- ASADH, nine of these were selected from virtual screening employing shape based and pharmacophore models and remaining one was designed from analog design. Cysteine has been reported as a covalently bonded inhibi Read More

Research in the area of cancer treatment has undergone a paradigm shift from design of new anticancer agents to efficient drug delivery systems trying to overcome cytotoxicity aspects and bioavailability problems. We have reported earlier two cyclic peptides [WR]4 and [WG(triazole-KRNH2)] 3 for the delivery of phosphopeptides and have considered them for the purpose of enhancing delivery of anticancer drugs. This study a Read More

Background: Alpha-glucosidase is the key enzyme involved in catalyzing the carbohydrate alpha-glucosidase through hydrolysis. It is implicated in several metabolic pathways, including carbohydrate digestion in the intestine, and glycoprotein and glycolipid processing. Alpha-glucosidase inhibitors are currently being investigated for their therapeutic effect against some diseases such as diabetes, cancer, hepatitis B and hu Read More

Objective: To evaluate apoptotic activity of Viviparous bengalensis flesh extracted purified fraction VB-P4 on fibroblast like synoviocyte cells (FLS). Methods: Purified fraction VB-P4 was analyzed for apoptotic activity on synoviocyte cell. The cells were treated with VB-P4 (40 μg/mL) for 24 hrs. Morphological analysis through phase contrast microscope, MTT assay for cytotoxicity study, interleukins level analysis, CD3, CD4, CD8 a Read More

Protein models are useful in structure-based protein engineering applications, including designing drugs, redesigning enzyme specificity, and designing new folds in proteins. Predicting loop structures is considered the main challenge in protein 3-D structure modeling. The flexibility of loop regions dictates the need for special attention to their conformations. In this paper, we report on the implementation of iterative stocha Read More

Quantitative structure activity relationship (QSAR) studies have been performed on the 27 molecules belonging to a series of 2,3,6-trisubstituted quinazolin-4(3H)-one derivatives for their antitumor activity. To explore the relationship between structure and activity, various chemometric tools have been employed such as Factor Analysis-Multiple Linear Regressions (FA-MLR), Artificial Neural Network (ANN) analysis and Principle Read More

Chalcone derivatives are known for their numerous biological activities which include the interference of microtubule dynamics instability and are good candidates as an antimitotic agent that can be beneficial in the treatment of cancer. In the work described here, two series of chalcone derivatives including two newly synthesised derivatives were assessed for their antiproliferative activity and inhibition and promoting eff Read More

The emergence of antibiotic resistance has made most of the first-line antibiotics ineffective. The search of novel antimicrobial entities is, therefore, vigorously pursued. We report here the resistance reversal potential of a monoterpene, tschimganin (1), against various strains of MDR Staphylococcus aureus. Compound 1 was isolated from Ferula ovina (Bioss). Bioss. By using flow cytometry, the bacterial cell membrane Read More

Objective: The objective of the study was to synthesize a series of 3-chloro-4-(substituted phenyl)-1-(5-styryl-1, 3, 4-thiladiazole-2-yl) azetidin-2-one / 2-(substituted phenyl)-3-(5-styryl-1, 3, 4- thiadiazole-2-yl)-thiazolidin-4-one and screened for their possible anti-inflammatory activity by carrageenan induced paw edema in rats. Method: The synthesis of 2-amino-5-styryl-1, 3, 4-thiadiazole, an intermediate was carried out Read More

A series of 6-diethylaminoquinazolin-4(3H)-ones with bulky aryl rings at C2 were designed to cover the vacant space of ligand binding pocket of topoisomerase (topo) I-DNA complex. The desired derivatives were synthesized by thermal cyclodehydration/ dehydrogenation reactions of 5-diethylaminoanthranilamide with substituted aromatic aldehydes. The cytotoxicity of these compounds was evaluated against human ep Read More

A series of novel ethyl 1-(2-(4-(2-amino-5-(ethoxycarbonyl) phenyl) piperazin-1-yl) ethyl)-2-(2-(substituted) pyridin-3-yl)-1H-benzo[d]imidazole-5-carboxylate analogues were synthesized and screened as p38 MAP kinase inhibitors. The 4-chlorophenoxy substitution in the 2nd position of the pyridyl moiety (5i) gave effective inhibition of p38 with IC50 17μM. Moreover, the synthesized benzimidazole derivatives possess a signifi Read More

Objective: The goal of this study was to prepare and characterize superparamagnetic iron oxide-polyethylene glycol-chlorotoxin(SPIO-PEG-CTX) nanoparticles and validate their magnetic resonance imaging properties in vitro. Materials and Methods: SPIO (superparamagnetic iron oxide) was prepared using the coprecipitation method by dropping a solution of ferric iron (Fe3+) and ferrous iron (Fe2+) in a molar ratio of 2:1 to t Read More

A series of novel biphenyl derivatives with α-aminophosphonate moiety was designed and successively synthesized through Suzuki-Miyaura and Kabachnik-Fields reaction. The structures of the target compounds were confirmed by 1H NMR, 13C NMR, 31P NMR, IR and H MRS. The antiviral activity against tobacco mosaic virus (TMV) and cucumber mosaic virus (CMV) indicated that most of the target compounds exhibited ce Read More

Two groups of amphipathic peptides, based on the Schiffer/Edmundson helical-wheel model, were designed, synthesized and their antimicrobial and hemolytic activities were studied. The first group includes the peptides X-RWLRLLWRFLRL- NH2, where X=H, Ac, Ahx (aminohexanoic) and Myr (Myristoyl). Specific substitutions were introduced in the hydrophobic /hydrophilic face or the N-terminal group in order to investigate ho Read More