Streptozocin has been shown to be useful in the clinical treatment of malignant neuroendocrine tumors of the pancreas. The poor prognosis for patients having malignant tumors of pancreas suggests the investigation and development of new therapeutics. Nine analogs to streptozocin are determined by in silico physicochemical analysis and generation of structures by modeling from functional group i...

Analogues or isosteres of α,γ-diketoacid (DKA) 1a show potent inhibition of hepatitis C virus (HCV) NS5B polymerase through chelation of the two magnesium ions at the active site. The anti-HCV activity of the flavonoid quercetin (2) could partly be attributed to it being a structural mimic of DKAs. In order to delineate the structural features required for the inhibitory effect and improve the ...

The core moiety of ritonavir (2S, 3S, 5S)-5-(tertbutyloxycarbonyl)amino-2-amino-3-hydroxy-1,6-diphenylhexane (7) on condensation with oxirane of carbazole (8) in isopropyl alcohol at reflux and deprotected with mineral acid gave compound 10. Coupling of compound 10 with carbamate amino acid (11a-15c) in the presence of EDAC.HCl and HOBt at room temperature gave ritonavir analogues containing ca...

Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are...

The cytochrome P450 (CYP) isoforms involved in xenobiotic metabolism are enzymes whose substrate selectivity remains difficult to predict due to wide specificity and dynamic protein-substrate interactions. To uncover the determinants of specificity for cytochrome CYP2C9, a novel library of benzbromarone (bzbr) inhibitors was used to reevaluate its pharmacophore. CoMSIA was used with the bzbr li...

The incorporation of uorine in pharmaceuticals and agrochemicals has become common practice due to the attractive properties that uorine can provide. Accordingly, uorination chemistry has been extensively explored in the last few decades to deliver uorinated compounds with various substitution patterns. Despite the great progress achieved for catalytic Csp3– F bond formation as well as aryl...

In the present study, the origin of the anti-quorum sensing (QS) activities of several members of a recently synthesized and in vitro tested class of lactone and thiolactone based inhibitors were computationally investigated. Docking and molecular dynamic (MD) simulations and binding free energy calculations were carried out to reveal the exact binding and inhibitory profiles of these compounds...