Acetyl-terminated PAMAM dendrimers for pH-sensitive delivery of irinotecan and fluorouracil: A molecular dynamics simulation study

doi:10.1016/j.cplett.2023.140876

CNU IR > Pharmacy and Science > Dept. of Pharmacy > Periodical Articles > Item 310902800/34868

Please use this identifier to cite or link to this item: https://ir.cnu.edu.tw/handle/310902800/34868

Title:	Acetyl-terminated PAMAM dendrimers for pH-sensitive delivery of irinotecan and fluorouracil: A molecular dynamics simulation study
Authors:	Hsu, Chou-Yi Rajhi, Ali A. Ali, Eyhab Chandra, Subhash Ahmed, Hanan Hassan Adhab, Zainab Hussein Alkhayyat, Ameer S. Alsalamy, Ali Saadh, Mohamed J.
Contributors:	Chia Nan Univ Pharm & Sci, Dept Pharm King Khalid Univ, Coll Engn, Dept Mech Engn Al Zahraa Univ Women GLA Univ, Dept Elect Engn Al Noor Univ Coll, Dept Pharm Al Zahrawi Univ Coll, Dept Pharm Islamic Univ, Coll Med Technol, Med Lab Technol Dept Imam Jaafar Al Sadiq Univ, Coll Tech Engn Middle East Univ, Fac Pharm Appl Sci Private Univ, Appl Sci Res Ctr
Keywords:	PAMAM dendrimer Irinotecan Fluorouracil pH-responsive nanocarrier MD simulations
Date:	2023
Issue Date:	2024-12-25 11:04:50 (UTC+8)
Publisher:	ELSEVIER
Abstract:	Acetyl-terminated poly(amidoamine) dendrimer (G4ACE) was investigated as a pH-responsive nanocarrier for co-delivery of irinotecan (IRI) and fluorouracil (FU) using molecular dynamics simulations. The loading capacity of G4ACE at low pH is lower than that of physiological conditions. Drug molecules prefer to interact with dendrimer through conjugation on the surface monomers. The calculated Delta Gbind for G4ACE:xIRI:yFU at neutral pH is about -17.4 and -5.9 kcal.mol-1 for IRI and FU, respectively; while, the corresponding values at acidic environment are -11.8 and -2.1 kcal.mol-1, respectively. Thus, when the complex reaches the acidic environment of cancer cells, it quickly releases the bound FU molecules.
Relation:	Chemical Physics Letters, v.832, Article 140876
Appears in Collections:	[Dept. of Pharmacy] Periodical Articles

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