Successful drug discovery often requires optimization against a set of biological and physical properties. We describe our work on multi-parameter approaches to ligand-based de novo design and studies that demonstrate its ability to successfully generate lead hops or scaffold hops between known classes of ligands for some example receptors. We describe a multi-criteria scoring function incorpor...

Doxycycline(4,5,5,6,12)-4-(dimethylamino)-3,5,10,12,12-pentahydroxy-6-methyl1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene2-carboxamide) is a drug used for the treatment of infections caused by bacteria and protozoa. We carried out molecular docking for six analogous structurally diverse (doxycycline) against Pseudomonas aeruginosa lipase using Patchdock and Firedock softwares server. Exten...

Intranasal drug delivery – which has been practiced for thousands of years, has been given a new lease of life. It is a useful delivery method for drugs that are active in low doses and show no minimal oral bioavailability such as proteins and peptides. One of the reasons for the low degree of absorption of peptides and proteins via the nasal route is rapid movement away from the absorption sit...

In-silico study was performed to find the pharmacodynamics, toxicity profiles and biological activities of three phytochemicals isolated from Limoniastrum feei (Plumbagenaceae). Online pharmacokinetic tools were used to estimate the potential of Quercetin, kaempferol-3-O-β-D-glucopyranoside (astragalin) and quercitin-7-O-β-D-glucopyranoside as specific drugs. Then the prediction of potential ta...

Emerging drug resistance in clinical isolates of Staphylococcus aureus might be implicated to the overexpression of NorA efflux pump which is capable of extruding numerous structurally diverse compounds. However, NorA efflux pump is considered as a potential drug target for the development of efflux pump inhibitors. In the present study, NorA model was constructed based on the crystal structure...

The present study describes a facile and efficient synthesis of 1-(N-arylacetamide)-4-phenyl-2-pyrazolyl-imidazole 7a–7t by reacting 1-(4-phenyl-1H-imidazol-2-yl)-1H-pyrazole (3a)/3,5-dimethyl-1-(4-phenyl-1H-imidazol-2-yl)-1H-pyrazole (3b) with 2-bromo-N-substitutedacetamide 6a–6j) in good yield. structure compounds are confirmed various spectral techniques. All the prepared examined for in-vit...

jose’ c. xavier, a. louise allcock, yves cherel, marek r. lipinski, graham j. pierce, paul g.k. rodhouse, rui rosa, elizabeth k. shea, jan m. strugnell, erica a.g. vidal, roger villanueva and alexander ziegler Institute of Marine Research, University of Coimbra, 3001-401 Coimbra, Portugal, British Antarctic Survey, Natural Environment Research Council, High Cross, Madingley Road, Cambridge CB3 ...

The domains of virulent (Ureα/β, VacA-p55, and CagA) factors of Helicobacter pylori play a pivotal role in developmental processes of numerous diseases including gastric cancer. The pharmacological role of curcumin indicates that it could regulate the signaling of virulent factors by interacting with active domains. However, the controlling mechanism of the curcumin interactions and the binding...

In spite of availability of moderately protective vaccine and antibiotics, new antibacterial agents are urgently needed to decrease the global incidence of Klebsiella pneumonia infections. MurF ligase, a key enzyme, which participates in the bacterial cell wall assembly, is indispensable to existence of K. pneumonia. MurF ligase lack mammalian vis-à-vis and have high specificity, uniqueness, an...

Docking is one of the most widely utilized technique used method in structure -based drug design because its capability to predict binding conformation ligands appropriate target. Ability binding/ affinity towards target i.e., bioactive peptides or specific receptor provides strong evidence pattern and for further investigation. Aim- The present study was conducted evaluation current API’s pote...