A novel virtual screening approach is implemented herein, which is a further improvement of our previously published "target-bound pharmacophore modeling approach". The generated pharmacophore library is based only on highly contributing amino acid residues, instead of arbitrary pharmacophores, which are most commonly used in the conventional approaches in literature. Highly contributing amino ...

Abstract: Aim and Background: Mycobacterium tuberculosis (TB) remains the leading cause of human death posing one most serious threats to public health around world. New strategies need be developed combat growing danger by multidrug resistance. The present study aims screen three different compounds inhibiting binding pocket Regulatory Repressor Protein EthR tuberculosis. In this we performed ...

Bradykinin (BK) is a member of the kinin family, released in response to inflammation, trauma, burns, shock, allergy and some cardiovascular diseases, provoking vasodilatation and increased vascular permeability among other effects. Their actions are mediated through at least two G-protein coupled receptors, B1 a receptor up-regulated during inflammation episodes or tissue trauma and B2 that is...

as benzimidazole ring is an important pharmacophore in modern drug discovery and benzimidazoles are very important intermediates in organic reactions, the preparation of benzimidazoles has gained considerable attention in recent years. here, a comparative study on the synthesis of benzimidazoles from aromatic, aliphatic and heterocyclic carboxylic acid, benzonitrile and o-phenylenediamine under...

We present a ligand-based virtual screening technique (PhAST) for rapid hit and lead structure searching in large compound databases. Molecules are represented as strings encoding the distribution of pharmacophoric features on the molecular graph. In contrast to other text-based methods using SMILES strings, we introduce a new form of text representation that describes the pharmacophore of mole...

Diagnosing and treating Alzheimer's and other diseases associated with amyloid fibers remains a great challenge despite intensive research. To aid in this effort, we present atomic structures of fiber-forming segments of proteins involved in Alzheimer's disease in complex with small molecule binders, determined by X-ray microcrystallography. The fiber-like complexes consist of pairs of β-sheets...

Human estrogen receptor alpha (ERα) is one of the most studied targets for in silico screening of bioactive compounds. The estrogenic activity of a vast number of chemicals has been studied for their potentially adverse effects on the hormone regulation of the endocrine system. The commonly accepted presentation of the ERα agonist pharmacophore includes terminal phenolic groups and a hydrophobi...

BACKGROUND Impaired corticosteroid action caused by genetic and environmental influence, including exposure to hazardous xenobiotics, contributes to the development and progression of metabolic diseases, cardiovascular complications and immune disorders. Novel strategies are thus needed for identifying xenobiotics that interfere with corticosteroid homeostasis. 11β-hydroxysteroid dehydrogenase ...