Study of Differences in the VEGFR2 Inhibitory Activities between Semaxanib and SU5205 Using 3D-QSAR, Docking, and Molecular Dynamics Simulations

Semaxanib (SU5416) and 3-[4′-fluorobenzylidene]indolin-2-one (SU5205) are structurally similar drugs that are able to inhibit vascular endothelial growth factor receptor-2 (VEGFR2), but the former is 87 times more effective than the latter. Previously, SU5205 was used as a radiolabelled inhibitor (as surrogate for SU5416) and a radiotracer for positron emission tomography (PET) imaging, but the compound … Continued

Potential Interaction of Natural Dietary Bioactive Compounds with COX-2

Bioactive natural products present in the diet play an important role in several biological processes, and many have been involved in the alleviation and control of inflammation-related diseases. These actions have been linked to both gene expression modulation of pro-inflammatory enzymes, such as cyclooxygenase 2 (COX-2), and to an action involving a direct inhibitory binding … Continued

Multi-conformation 3D QSAR Study of Benzenesulfonyl-pyrazol-ester Compounds and Their Analogs as Cathepsin B Inhibitors

Cathepsin B has been found being responsible for many human diseases. Inhibitors of cathepsin B, a ubiquitous lysosomal cysteine protease, have been developed as a promising treatment for human diseases resulting from malfunction and over-expression of this enzyme. Through a high throughput screening assay, a set of compounds were found able to inhibit the enzymatic … Continued

Development of Highly Predictive 3D-QSAR CoMSIA Models for Anthraquinone and Acridone Derivatives as Telomerase Inhibitors Targeting G-quadruplex DNA Telomere

G-quadruplex structures of DNA represent a potentially useful target for anticancer drugs. Telomerase enzyme, involved in immortalization of cancer cells is inhibited by stabilization of G-quadruplex at the ends of chromosomes. Anthraquinone and acridone derivatives are promising G-quadruplex ligands as telomerase inhibitors. So far, optimization of these ligands remained hampered due to the lack of … Continued

Combined 3D-QSAR Modeling and Molecular Docking Study on 1,4-dihydroindeno[1,2-c]pyrazoles as VEGFR-2 Kinase Inhibitors

The vascular endothelial growth factor (VEGF) and its receptor tyrosine kinases VEGFR-2 are attractive targets for the development of novel anticancer agents. To understand the structure-activity correlation of 1,4-dihydroindeno[1,2-c]pyrazole-based VEGFR-2 inhibitors, we have carried out a combined molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling study. The study has resulted in two types of … Continued

CoMFA Analyses of C-2 Position Salvinorin A Analogs at the Kappa-opioid Receptor Provides Insights into Epimer Selectivity

The highly potent and kappa-opioid (KOP) receptor-selective hallucinogen Salvinorin A and selected analogs have been analyzed using the 3D quantitative structure-affinity relationship technique Comparative Molecular Field Analysis (CoMFA) in an effort to derive a statistically significant and predictive model of salvinorin affinity at the KOP receptor and to provide additional statistical support for the validity … Continued

3D-QSAR Studies of 1,3,4-benzotriazepine Derivatives as CCK2 Receptor Antagonists

A number of CCK2 antagonists have been reported to play an important role in controlling gastric acid-related conditions, nervous system related disorders and certain types of cancer. To obtain the helpful information for designing potent antagonists with novel structures and to investigate the quantitative structure-activity relationship of a group of 62 different CCK2 receptor antagonists … Continued

Is It Possible to Increase Hit Rates in Structure-based Virtual Screening by Pharmacophore Filtering? An Investigation of the Advantages and Pitfalls of Post-filtering

We have investigated the influence of post-filtering virtual screening results, with pharmacophoric features generated from an X-ray structure, on enrichment rates. This was performed using three docking softwares, zdock+, Surflex and FRED, as virtual screening tools and pharmacophores generated in UNITY from co-crystallized complexes. Sets of known actives along with 9997 pharmaceutically relevant decoy compounds … Continued

Structural and Chemical Basis for Enhanced Affinity and Potency for a Large Series of Estrogen Receptor Ligands: 2D- and 3D-QSAR Studies

The estrogen receptor (ER) is an important drug target for the development of novel therapeutic agents for the treatment of breast cancer. Progress towards the design of more potent and selective ER modulators requires the optimization of multiple ligand-receptor interactions. Comparative molecular field analyses (CoMFA) and hologram quantitative structure-activity relationships (HQSAR) were conducted on a … Continued

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