The flexible hydrophobic ligand binding pocket (LBP) of estrogen receptor α (ERα) allows the binding of a wide variety of endocrine disruptors. Upon ligand binding, the LBP reshapes around the contours of the ligand and stabilizes the complex by complementary hydrophobic interactions and specific hydrogen bonds with the ligand. Here we present a framework for quantitative analysis of the steric...

Abstract: Background and Aim: In an effort of drug development in the area HIV, present work deals with 2D 3D QSAR thiazolidinone derivatives against HIV-RT activity as a powerful method for elucidation relationships between structure activity. Materials Methods: were performed using MLR SA kNN respectively. Models which had higher predictability generated indicated from their statistical param...

BACKGROUND Tremendous research from last twenty years has been pursued to cure human life against HIV virus. A large number of HIV protease inhibitors are in clinical trials but still it is an interesting target for researchers due to the viral ability to get mutated. Mutated viral strains led the drug ineffective but still used to increase the life span of HIV patients. RESULTS In the presen...

the urgent need of neuraminidase inhibitors (ni) has provided an impetus for understanding the structure requisite at molecular level. our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. the main objective of present study is to develop selective ni, with least toxicity and dru...

A three-dimensional quantitative structure activity relationship (3D-QSAR) study using comparative molecular field analysis (CoMFA) method was performed on 2,5-disubstituted1,3,4-thiadiazole derivatives as diuretic agents. This study was performed using 40 compounds, in which the CoMFA model was developed using a training set of 30 compounds. Ten compounds (selected at randomly served as a test...

In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure-Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure-Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Compa...

A series of new 3-amino-6-chloro-7-(azol-2 or 5-yl)-1,1-dioxo-1,4,2-benzodithiazine derivatives 5a-j have been synthesized and evaluated in vitro for their antiproliferative activity at the U.S. National Cancer Institute. The most active compound 5h showed significant cytotoxic effects against ovarian (OVCAR-3) and breast (MDA-MB-468) cancer (10% and 47% cancer cell death, respectively) as well...

Nonsteroidal anti-inflammatory drugs (NSAIDs) are widely used for the treatment of pain, fever and inflammatory diseases such as rheumatoid arthritis and osteoarthritis. A series of direct analogues of flurbriprofen [4’-methylbiphenyl-2-(substituted phenyl) carboxamide derivatives] have been reported as novel anti-inflammatory agent. In order to gain further insights into the structural require...