Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against Cyclooxygenase-2 Enzyme

Structural basis of fatty acid substrate binding to cyclooxygenase-2.

The cyclooxygenases (COX-1 and COX-2) are membrane-associated heme-containing homodimers that generate prostaglandin H(2) from arachidonic acid (AA). Although AA is the preferred substrate, other fatty acids are oxygenated by these enzymes with varying efficiencies. We determined the crystal structures of AA, eicosapentaenoic acid (EPA), and docosahexaenoic acid (DHA) bound to Co(3+)-protoporph...

Structural Characteristics and Reactivity Relationship of some Thiophene Derivatives

ABSTRACT The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (µ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, µ, α, transition dipole mome...

The effect of temperature on the binding affinity of Remdesivir and RdRp enzyme of SARS-COV-2 virus using steered molecular dynamics simulation

The fatal SARS-COV-2 virus appeared in China at the end of 2019 for the first time. This virus has similar sequence with SARS-COV in 2002, but its infection is very high rate. On the other hand, SARS-COV-2 is a RNA virus and requires RNA-dependent RNA polymerase (RdRp) to transcribe its viral genome. Due to the availability of the active site of this enzyme, an effective treatment is targeting ...

Inhibition of Cyclooxygenase Type 1 and 2 Enzyme by Aqueous Extract of Elaeagnus Angustifolia in Mice

 Introduction: It has been shown that the extract of Elaeagnus angustifolia can inhibit inflammation and pain induced by formalin in mice and rats. The aim of the present study is to reach evaluations of possible cellular and molecular mechanisms of Elaeagnus angustifolia extract in reducing pain and inflammation through examining the extract ability for inhibition of cyclooxygenase (Cox) type ...

design and synthesis of new isoquinoline derivatives as selective cyclooxygenase-2 (cox-2) inhibitors and their molecular modeling studies