{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,26]],"date-time":"2026-04-26T04:14:32Z","timestamp":1777176872051,"version":"3.51.4"},"reference-count":95,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2024,8,12]],"date-time":"2024-08-12T00:00:00Z","timestamp":1723420800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005643","name":"University of Lodz","doi-asserted-by":"publisher","award":["B2211110000126.07"],"award-info":[{"award-number":["B2211110000126.07"]}],"id":[{"id":"10.13039\/501100005643","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005643","name":"University of Lodz","doi-asserted-by":"publisher","award":["B2211110000155.07"],"award-info":[{"award-number":["B2211110000155.07"]}],"id":[{"id":"10.13039\/501100005643","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005643","name":"University of Lodz","doi-asserted-by":"publisher","award":["BT\/PR40162\/BTIS\/137\/48\/2022"],"award-info":[{"award-number":["BT\/PR40162\/BTIS\/137\/48\/2022"]}],"id":[{"id":"10.13039\/501100005643","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005643","name":"University of Lodz","doi-asserted-by":"publisher","award":["BT\/PR40192\/BTIS\/137\/69\/2023"],"award-info":[{"award-number":["BT\/PR40192\/BTIS\/137\/69\/2023"]}],"id":[{"id":"10.13039\/501100005643","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Department of Biotechnology, Govt of India","award":["B2211110000126.07"],"award-info":[{"award-number":["B2211110000126.07"]}]},{"name":"Department of Biotechnology, Govt of India","award":["B2211110000155.07"],"award-info":[{"award-number":["B2211110000155.07"]}]},{"name":"Department of Biotechnology, Govt of India","award":["BT\/PR40162\/BTIS\/137\/48\/2022"],"award-info":[{"award-number":["BT\/PR40162\/BTIS\/137\/48\/2022"]}]},{"name":"Department of Biotechnology, Govt of India","award":["BT\/PR40192\/BTIS\/137\/69\/2023"],"award-info":[{"award-number":["BT\/PR40192\/BTIS\/137\/69\/2023"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Cilostazol is a phosphodiesterase III inhibitor characterized by poor solubility. This limitation can be overcome by using a drug carrier capable of delivering the drug to the target site. Cyclodextrins are essential as drug carriers because of their outstanding complexation abilities and their capacity to improve drug bioavailability. This study comprises two stages: The first involves verifying different cyclodextrins and their complexation abilities towards cilostazol. This was accomplished using molecular docking simulations (MDS) and density functional theory (DFT). Both techniques indicate that the largest Sulfobutyl Ether-\u03b2-Cyclodextrin forms the most stable complex with cilostazol. Additionally, other important parameters of the complex are described, including binding sites, dominant interactions, and thermodynamic parameters such as complexation enthalpy, Gibbs free energy, and Gibbs free energy of solvation. The second stage involves a binding study between cilostazol and Phosphodiesterse3 (PDE3). This study was conducted using molecular docking simulations, and the most important energetic parameters are detailed. This is the first such report, and we believe that the results of our predictions will pave the way for future drug development efforts using cyclodextrin\u2013cilostazol complexes as potential therapeutics.<\/jats:p>","DOI":"10.3390\/molecules29163824","type":"journal-article","created":{"date-parts":[[2024,8,12]],"date-time":"2024-08-12T10:34:59Z","timestamp":1723458899000},"page":"3824","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Theoretical Investigations on Free Energy of Binding Cilostazol with Different Cyclodextrins as Complex for Selective PDE3 Inhibition"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8734-0953","authenticated-orcid":false,"given":"Marta","family":"Hoelm","sequence":"first","affiliation":[{"name":"Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163\/165, 90-236 Lodz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9267-0524","authenticated-orcid":false,"given":"Nilkanta","family":"Chowdhury","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Ranchi\u2014Purulia Road Campus, Sidho-Kanho-Birsha University, Purulia 723104, West Bengal, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sima","family":"Biswas","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Biophysics, University of Kalyani, Kalyani 741235, West Bengal, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4611-4663","authenticated-orcid":false,"given":"Angshuman","family":"Bagchi","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Biophysics, University of Kalyani, Kalyani 741235, West Bengal, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3384-9855","authenticated-orcid":false,"given":"Magdalena","family":"Ma\u0142ecka","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163\/165, 90-236 Lodz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,8,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"10940","DOI":"10.1021\/cr500081p","article-title":"Review: A History of Cyclodextrins","volume":"114","author":"Crini","year":"2014","journal-title":"Chem. 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