Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique

The present study is aimed at computational prediction of the molecular interactions between resveratrol, celecoxib, leflunomide and human serum albumin (HSA) and then investigates the plasma protein binding of resveratrol combined with celecoxib or leflunomide by an ultrafiltration technique. Molec...

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Main Authors: Zhou Peng, Hua Fang
Format: Article
Language:English
Published: Sciendo 2020-03-01
Series:Acta Pharmaceutica
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Online Access:https://doi.org/10.2478/acph-2019-0056
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author Zhou Peng
Hua Fang
author_facet Zhou Peng
Hua Fang
author_sort Zhou Peng
collection DOAJ
description The present study is aimed at computational prediction of the molecular interactions between resveratrol, celecoxib, leflunomide and human serum albumin (HSA) and then investigates the plasma protein binding of resveratrol combined with celecoxib or leflunomide by an ultrafiltration technique. Molecular operating environment (MOE, 2008.10) software package was used to explore molecular interactions between the drugs and HSA. Molecular docking was adopted to predict the interactions between resveratrol and other drugs and then the ultrafiltration technique was used to verify the docking results. In in vitro experiments, a mixture of resveratrol and celecoxib or leflunomide was added to rat plasma for determination of the plasma protein binding rate. Molecular docking results have shown that resveratrol interacts with HSA mainly through hydrogen bond and π-π stacking, while celecoxib and leflunomide bind only with the hydrogen bond. Celecoxib or leflunomide, even at high tested doses, did not affect the plasma protein binding of resveratrol, thus suggesting pharmacological suitability of the investigated combinations.
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spelling doaj-art-314206097b8849af98482737e10ad5182025-02-02T15:05:35ZengSciendoActa Pharmaceutica1846-95582020-03-0170111111910.2478/acph-2019-0056Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration techniqueZhou Peng0Hua Fang1Department of Integrated Traditional Chinese and Western Medicine, Anhui University of Chinese Medicine, Research Institute of Integrated Traditional Chinese and Western Medicine Anhui Academy of Chinese Medicine, Key Laboratory of Chinese Herbal Compound Formula in Anhui Province Hefei, 230012, People’s Republic of ChinaPharmacy School, Anhui Xinhua University, Hefei230088, ChinaThe present study is aimed at computational prediction of the molecular interactions between resveratrol, celecoxib, leflunomide and human serum albumin (HSA) and then investigates the plasma protein binding of resveratrol combined with celecoxib or leflunomide by an ultrafiltration technique. Molecular operating environment (MOE, 2008.10) software package was used to explore molecular interactions between the drugs and HSA. Molecular docking was adopted to predict the interactions between resveratrol and other drugs and then the ultrafiltration technique was used to verify the docking results. In in vitro experiments, a mixture of resveratrol and celecoxib or leflunomide was added to rat plasma for determination of the plasma protein binding rate. Molecular docking results have shown that resveratrol interacts with HSA mainly through hydrogen bond and π-π stacking, while celecoxib and leflunomide bind only with the hydrogen bond. Celecoxib or leflunomide, even at high tested doses, did not affect the plasma protein binding of resveratrol, thus suggesting pharmacological suitability of the investigated combinations.https://doi.org/10.2478/acph-2019-0056resveratrolcelecoxibleflunomidemolecular dockingplasma protein bindingultrafiltration
spellingShingle Zhou Peng
Hua Fang
Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
Acta Pharmaceutica
resveratrol
celecoxib
leflunomide
molecular docking
plasma protein binding
ultrafiltration
title Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
title_full Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
title_fullStr Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
title_full_unstemmed Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
title_short Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
title_sort prediction of drug drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique
topic resveratrol
celecoxib
leflunomide
molecular docking
plasma protein binding
ultrafiltration
url https://doi.org/10.2478/acph-2019-0056
work_keys_str_mv AT zhoupeng predictionofdrugdrugplasmaproteinbindinginteractionsofresveratrolincombinationwithcelecoxibandleflunomidebymoleculardockingcombinedwithanultrafiltrationtechnique
AT huafang predictionofdrugdrugplasmaproteinbindinginteractionsofresveratrolincombinationwithcelecoxibandleflunomidebymoleculardockingcombinedwithanultrafiltrationtechnique