MOLECULAR DOCKING OF THE KERUING's (DIPTEROCARPUS) GENUS, SECONDARY METABOLITES OF THE DIPTEROCARPACEAE FAMILY'S AS ANTI-INFLAMMATION AGAINST CYCLOOXYGENASE-2 (COX-2) (original) (raw)
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Al Mustansiriyah Journal of Pharmaceutical Sciences, 2019
The synthesis of new selective COX-2 enzyme is an approach for obtaining potent, anti-inflammatory drugs that have fewer side effects. Ketoprofen has a very low selectivity toward COX-2 enzyme and has a serious GIT side effects because it induces gastric ulcer. A new series of 4-thiazolidinones bearing ketoprofen moiety was designed, synthesized, and then evaluated as a new inhibitor of cyclooxygenase-2 (COX-2). Characterization and identification of the synthesized compounds were established by determination of 1H-NMR spectra,13C-NMR spectra, FT-IR spectroscopy, and physical properties. These newly synthesized compounds have been evaluated in vivo for their anti-inflammatory efficiency and in silico selectivity toward COX-2 throughout molecular docking by using GOLD.suite.v.5.6.2. All the tested. compounds via molecular. docking showed significant. activities when compared. With ketoprofen and diclofenac as references drugs, the results were consistent with the study of in in vivo ...
Molecular Docking Analysis: Interaction Studies of Natural Compounds to Anti-inflammatory Targets
2017
A variety of compounds from medicinal plants have been reported to possess antiinflammatory properties. Selected natural compounds that exhibit anti-inflammatory properties were subjected to docking simulation using AutoDock Vina to investigate their interaction modes to the potential macromolecular targets. The docking was performed using different molecular targets, i.e., cyclooxygenase-2, phospholipase A2, NF-κB inhibitor, and interleukin-1 receptor. It revealed that flavonoids have the highest affinity to the macromolecular targets (the lowest binding energy values) and the highest consistency of interaction model. Some terpenoids were identified to have potential inhibitor of phospholipase A2.
Cyclooxygenase-2(COX-2) and 5-lipooxygenase (5-LOX) enzymes involved in the arachidonic acid pathway has become an important target for the pharmacological intervention of chronic inflammation. Naturally occurring bioactive compounds are gaining importance as potential drug candidates for a number of pathological conditions including chronic inflammatory diseases. Computer based predictions have become more reliable, the synergic effects of the drug molecules in the crude can be identified faster using in silico tools. Four bioactive compounds derived from coastal flora were taken for the present study and docked with target proteins. The results inferred that the all four molecules are promising hits as inflammatory inhibitors of natural origin. Notably betulinic acid was identified as potential dual inhibitor of COX-2/5-LOX. Therefore, further studies can be carried out on these natural compounds to identify lead molecule against chronic inflammation.
Journal of Public Health in Africa
Background: The use of NSAIDs, also known as non-steroidal anti-inflammatory drugs, has numerous adverse effects and consequences. For this reason, it is necessary to develop rational drugs as safer anti-inflammatory drugs with fewer side effects. Temu Kunci rhizome contains Pinostrobin (5-hydroxy-7- methoxyflavanone), which is believed to have anti-inflammatory properties. Objective: This study aims to determine the strongest anti-inflammatory activity at the cyclooxygenase-2 (COX-2) receptor through the 5-O-Benzoylpinostrobin derivative design. Methods: AutoDockTools on the COX-2 receptor (PDB code: 5IKR) were used in molecular docking in this study. The metrics employed were binding afinity (ΔG), inhibition constant (Ki), which serve as indicators of affinities, and amino acid residue similarity, which serves as a measure of the similarity of interactions. Predictive scores were confirmed by Molecular Docking Simulation. Results: The top five 5-O-Benzoylpinostrobin derivatives sh...
International Journal of Food Properties, 2015
Dietary phenolics have remarkable attention as potential anti-inflammatory agents. This study investigated cyclooxygenase inhibitory activity of nutraceuticals isolated from hydroalcohol extract of Corchorus olitorius L. (Co) and Vitis vinifera L. (Vv). Molecular docking calculations using AutoDock Vina was used to evaluate the binding mode of these nutraceuticals and its major derivatives in the active site of both cyclooxygenase enzymes. In vitro studies showed that quercetin derivatives exhibit a recognizable selective inhibition of cyclooxygenase-II (60%) compared to cyclooxygenase-I (37%). Results showed quercetin ability to explore extra hydrophobic pocket present in the structure of cyclooxygenase-II enzyme, thus explaining its potential selectivity toward cyclooxygenase-II.
DOCKING STUDIES ON BIOACTIVE COMPOUNDS OF NYCTANTHES ARBOR-TRISTIS Original Article
International Journal of Pharmacy and Pharmaceutical Sciences, 2016
The aim of the present study is to predict the interaction between selected ligand and different types of inflammatory and cancer target proteins. Methods: In silico study of protein-ligand interaction involves molecular docking, where the binding energy and geometry of ligands, substrates or possible drug candidates to target proteins is predicted by using computational chemistry methods. Results: A highest binding energy of-4.35 kcal/mol at 10 th run was observed with C15H24O11 compound from dried stem methanolic extract on Nyctanthes arbor-tristis against 1JNX receptor protein. 4.37 kcal/mol at 10 th run was observed with C21H14O4 compound from dried fruit methanolic extract against 1CX2. 2ITO lung cancer protein with ligand from dried fruit methanolic showed a highest binding energy of-6.77 kcal/mol at 10 th run with different bond interactions. Among all the drugs 2ITO showed its effectiveness in binding with selected cancer target proteins. Conclusion: The results reveal in silico study support the interaction of protein-ligand that is binding and interaction of ligands from N. arbor-tristis with inflammatory and cancer targets in molecular docking studies.