Letters in Drug Design & Discovery - Volume 8, Issue 7, 2011

Hydroxyurea (HU) has been used as a therapeutic agent for many years. It is an effective inhibitor of ribonucleotide reductase possessing drawbacks with toxicity and resistance. Efforts have been made to modify the structure to eliminate or minimize these therapeutic drawbacks and we recently developed a novel two step protocol for the synthesis of mono and di-substituted hydroxy ureas. Modeling and apoptotic stu Read More

A classification structure-activity relationship study has been carried out using topological indices, physicochemical and steric parameters on a series of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine for their HIV reverse transcriptase inhibitory activity. The predictive classification performance of support vector machines method is investigated and compared with those of other classifiers such as artificial neural ne Read More

A series of novel phenylamino-pyrimidine derivatives were designed and synthesized as antitumor agent based on the lead compound of Imatinib by application of the principle of bioisosterism, hybridization and structural optimization. The bioactivities of the new target compounds were tested against human KU812 cells in vitro, some target compounds show promising activities and can be considered for further development.

In continuation of our program aimed at the discovery and development of anti-HIV-1 agents, six 1-hydroxy-4- chloro-9, 10-anthraquinone derivatives (3-8) were prepared and preliminarily evaluated as HIV-1 inhibitors in vitro for the first time. Compounds 4 and 6 exhibited the potent anti-HIV-1 activities with EC50 values of 9.81 and 17.90 μg/mL, and TI values of >13.58 and >11.17, respectively. It demonstrated that in Read More

A series of N-benzyl-9(10H)-acridinones were synthesized and tested for their antitumor activities in vitro against HepG2 cells.Assay-based antiproliferative activity study using HepG2 cell lines revealed that several compounds had significant effects on cytotoxicity, among which compound 5h was found to be the most active compound with IC50 at about 1.33 μM using the MTT assay. The antitumor effect of comp Read More

A series of (Z)-5-arylidene-4-thioxo-thiazolidine-2-ones (4a-o) were synthesized using microwave irradiation technique. The structures of the newly synthesized compounds were confirmed by IR, 1H NMR, 13C NMR spectral studies and elemental analysis. All compounds were evaluated for their preliminary in vitro antimicrobial and cytotoxic activities. The investigation of antimicrobial activity profile revealed that compounds 4d, Read More

Fatty acid biosynthesis in the Aeromonas hydrophila plays an important role in the formation of cell membrane and cell viability. The 3-oxoacyl- acyl carrier protein (ACP) synthase fadH and fadB from A. hydrophila have contributed in the initiation and elongation of fatty acid biosynthesis. In this study, we have designed new set of primers for amplification of the open reading frame of fadH and fadB. Cloning and sequencing of th Read More

New anacardic acid derivatives (6a -6u) were prepared from commercially available anacardic acid and tested for Gram positive and Gram negative activities. Most compounds were found to be active compared to ampicillin.

Efficient synthesis of 4H-pyrimido[2,1-b]benzothiazoles by novel one-pot three-component reaction of an aldehyde, β-ketoester and 2-aminobenzothiazole using sulphamic acid as a catalyst is described. All synthesized compounds were evaluated for in vitro antibacterial activity using Gram-positive bacteria and Gram-negative bacteria (Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa , Bacillus s Read More

In this study, 2-chloroquinolin-3-carbaldehyde 1 was used as a synthon for the synthesis of some new quinoline; pyrane; indeno[1,2-b]pyrano[2,3-b]quinoline heterocycles. The anti-inflammatory and analgesic activities of the synthesized compounds were evaluated using carrageenan-induced paw edema and writhing assays. The obtained data indicated that the majority of the tested compounds exhibited both analgesic and an Read More

The solid-phase synthesis of di-N-acetyl-β-chitobiosyl NAG (N-acetyl D-glucosamine)-thiazoline 3 was reported. After the 6-O-benzyl NAG-thiazoline 9, NHCbz trichloroacetimidate donors 14, and 21 were synthesized, and solid-phase synthesis was performed using the Wang resin as support. The target di-N-acetyl-β-chitobiosyl NAGthiazoline 3 was obtained by iterative glycosylation reactions, catalytic hydrogenation, acetylation, a Read More

To study the drug-like features and ADME properties of Tongguan Capsule (TGC), a Traditional Chinese Medicine (TCM) for coronary heart disease (CHD). A systemic computational pharmacology approach about pharmacokinetic (PK) modeling was introduced to investigate the global nature of TGC, including chemical space distribution, prediction of ADME and construction of network. As a result, the natural components from T Read More

In an effort to develop a quantitative ligand-binding model for the CB1R, pharmacophore modelling studies were performed on 1-sulfonyl 4-acylpiperazine derivatives. Pharmacophore Alignment and Scoring Engine (PHASE) was used to develop predictive Common Pharmacophore Hypotheses (CPHs) in which a five point pharmacophore with one hydrogen bond acceptor (A), two lipophilic/hydrophobic groups (H) and Read More