Homology Modeling in Tandem with 3D-QSAR Analyses: A Computational Approach to Depict the Agonist Binding Site of the Human CB2 Receptor

CB2 receptor belongs to the large family of G-protein coupled receptors (GPCRs) controlling a wide variety of signal transduction. The recent crystallographic determination of human β2 adrenoreceptor and its high sequence similarity with human CB2 receptor (hCB2) prompted us to compute a theoretical model of hCB2 based also on β2 adrenoreceptor coordinates. This model has … Continued

Design of Semisynthetic Analogs and 3D-QSAR Study of Eunicellin-based Diterpenoids as Prostate Cancer Migration and Invasion Inhibitors

Prostrate cancer constitutes the second leading cause of cancer deaths in men in United States. Eunicellin-based diterpenoids are important bioactive marine natural products isolated from corals of alcyonaria species. The bioactivities of eunicellin diterpenes were correlated with their chemical structures. Recently eunicellin diterpenes from the Red Sea soft coral Cladiella pachyclados showed significant anti-migratory and … Continued

Molecular Modeling Studies on Imidazo[4,5-b]pyridine Derivatives as Aurora A Kinase Inhibitors Using 3D-QSAR and Docking Approaches

3D-QSAR and docking studies were performed on sixty imidazo[4,5-b]pyridine derivatives as Aurora A kinase inhibitors. The CoMFA and CoMSIA models using forthy-eight molecules in the training set, gave rcv2 values of 0.774 and 0.800, r2 values of 0.975 and 0.977, respectively. The external validation indicated that both CoMFA and CoMSIA models possessed high predictive powers … Continued

Phenylmethylene Hydantoins as Prostate Cancer Invasion and Migration Inhibitors: CoMFA Approach and QSAR Analysis

Prostrate cancer constitutes the second leading cause of cancer deaths in men in United States. In the process of discovery of new antiproliferative and anti-metastatic agents against prostate cancer, marine-derived phenylmethylene hydantoin (PMH) derivatives were identified with activity level range between 50 and 200 μM. 3D-QSAR CoMFA model was used in virtual screening of commercially … Continued

3D-QSAR Studies of Latrunculin-based Actin Polymerization Inhibitors Using CoMFA and CoMSIA Approaches

The marine-derived macrolide latrunculins A and B, from the Red Sea sponge Negombata magnifica, are known to reversibly bind actin monomers, forming 1:1 complex with G-actin, disrupting its polymerization. Latrunculins have remarkable physiological properties and widely used as biochemical markers. Nevertheless, no QSAR studies have been developed for any kind of actin disruptors. In the … Continued

Design, Synthesis, and Evaluation of Analogs of Initiation Factor 4E (eIF4E) Cap-binding Antagonist Bn7-GMP

Aberrant regulation of cap-dependent translation has been frequently observed in the development of cancer. Association of the cap-binding protein eIF4E with N(7)-methylated guanosine capped mRNA is the rate limiting step governing translation initiation; and therefore represents an attractive process for cancer drug discovery. Previously, replacement of the 7-Me group of the Me(7)-guanosine monophosphate with a … Continued

CoMFA and Molecular Docking Studies of Benzoxazoles and Benzothiazoles as CYP450 1A1 Inhibitors

For better understanding of the molecular interactions of inhibitors with CYP450 1A1, a series of benzoxazoles and benzothiazoles were analyzed by comparative molecular field analysis (CoMFA) and molecular docking. Two conformer-based alignment strategies were employed to construct reliable CoMFA models. The best CoMFA model yielded a predictive correlation coefficient r2pred value of 0.809. Furthermore, a … Continued

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