Natural flavonoid derivatives as oral human epidermoid carcinoma cell inhibitors.

Natural flavonoid derivatives against cancer for selective KB cell lines (oral human epidermoid carcinoma) are analysed to determine the relationship between biological activities and structural properties of these molecules. Molecular alignment was performed for 88 natural flavonoid derivatives; out of these 88 molecules, 69 molecules were taken into training set and rest of the 19 molecules were used in test set prediction. We describe our elucidation of their structure activity relation (SAR) using three-dimensional quantitative structure activity relationship (3D-QSAR) models.

P56(lck) kinase inhibitor studies: a 3D QSAR approach towards designing new drugs from flavonoid derivatives.

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) based on 3D-QSAR (3D-quantitative structure activity relationship) studies were carried out on 97 flavonoid derivatives as potent P56(lck) protein tyrosine kinase inhibitors. The best prediction was obtained with CoMFA standard model (q² = 0.838, r² = 0.

Discovery of novel InhA reductase inhibitors: application of pharmacophore- and shape-based screening approach.

Background: InhA is a promising and attractive target in antimycobacterial drug development. InhA is involved in the reduction of long-chain trans-2-enoyl-ACP in the type II fatty acid biosynthesis pathway of Mycobacterium tuberculosis. Recent studies have demonstrated that InhA is one of the targets for the second line antitubercular drug ethionamide.

Comparative modeling of Rab6 proteins: identification of key residues and their interactions with guanine nucleotides.

The cytoplasm of a eukaryotic cell consists of a wide variety of membrane bound cell organelles and continuous flow of proteins amongst these organelles is a major challenge and must be stringently maintained in order to continue the correct biochemical functioning inside a cell. The transportation of various proteins amongst these organelles is facilitated by a vast Tubulo-vesicular network mediated by carrier proteins. The Rabs belong to small G proteins super family involved in the regulation and vesicle transport in between the organelles by shuttling between the active GTP and inactive GDP bound states.

3D QSAR CoMFA/CoMSIA and docking studies on azole dione derivatives, as anti-cancer inhibitors.

Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were performed on a series of 103 azole dione derivatives, as selective anti-cancer inhibitors. The atom and shape based root mean square alignment yielded the best predictive CoMFA model q² = 0.923, r² = 0.

3D-QSAR studies on CCR2B receptor antagonists: Insight into the structural requirements of (R)-3-aminopyrrolidine series of molecules based on CoMFA/CoMSIA models.

Objective: Monocyte chemo attractant protein-1 (MCP-1) is a member of the CC-chemokine family and it selectively recruits leukocytes from the circulation to the site of inflammation through binding with the chemotactic cytokine receptor 2B (CCR2B). The recruitment and activation of selected populations of leukocytes is a key feature in a variety of inflammatory conditions. Thus MCP-1 receptor antagonist represents an attractive target for drug discovery.

Streptomyces hyderabadensis sp. nov., an actinomycete isolated from soil.

A novel actinomycete, designated strain OU-40(T), was isolated from farm soil collected from the Hyderabad region of Andhra Pradesh, southern India. The strain was found to have morphological and chemotaxonomic characteristics typical of species of the genus Streptomyces. Phylogenetic analysis based on 16S rRNA gene sequences indicated that strain OU-40(T) belonged to the genus Streptomyces, and was related most closely to Streptomyces pactum NBRC 13433(T) (99.

Streptomyces osmaniensis sp. nov., isolated from soil.

A novel actinomycete, designated strain OU-63T, was isolated from garden soil collected on the campus of Osmania University in Hyderabad, southern India. The strain was found to have morphological and chemotaxonomic characteristics typical of the genus Streptomyces. Phylogenetic analysis based on 16S rRNA gene sequences indicated that the strain belonged to the genus Streptomyces, and was related most closely to Streptomyces chartreusis NBRC 12753T (98.