MOLECULAR MODELING STUDY OF TERNARY COMPLEXES OF HYDROXYPROPYL-β-CYCLODEXTRIN WITH NONSTEROIDAL ANTI-INFLAMMATORY DRUGS

Pálma  BUCUR; Mircea Dumitru  CROITORU; Ibolya Zita FÜLÖP

Authors

Pálma BUCUR Spital Sovata-Niraj, Sovata, Romania. Corresponding author: croitoru.mircea@umftgm.ro. https://orcid.org/0000-0002-7417-7613
Mircea Dumitru CROITORU Department of Toxicology and Biopharmacy, "George Emil Palade" University of Medicine and Pharmacy, Tîrgu Mureș, Romania. Email: croitoru.mircea@umftgm.ro.
Ibolya Zita FÜLÖP Department of Toxicology and Biopharmacy, "George Emil Palade" University of Medicine and Pharmacy, Tîrgu Mureș, Romania. Email: fulop.ibolya@umftgm.ro. https://orcid.org/0000-0003-3973-3458

Keywords:

cyclodextrin, ternary complex, molecular modeling, NSAID

Abstract

In this study, ternary complexes of four nonsteroidal anti-inflammatory drugs (ibuprofen, ketoprofen, flufenamic acid and mefenamic acid) with hydroxypropyl-β-cyclodextrin were studied using a molecular modeling technique. As third component in the complexes, different types of small molecules were chosen – regarding the acid-base character, molecular volume, etc. The binding energy, surface area contraction and volume contraction of these binary and ternary complexes were calculated. The results show that, by adding auxiliary substance to the active ingredient-cyclodextrin binary system, more stable complexes are formed. The ternary complexes are stabilised by hydrogen bonds and van der Waals interactions.

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