Application of aluminum nitride nanotubes as a promising nanocarriers for anticancer drug 5-aminosalicylic acid in drug delivery system Raed Obaid Saleh a , Dmitry Olegovich Bokov b,c , Mohammed N. Fenjan d , Walid Kamal Abdelbasset e,f , Usama S. Altimari g , Abduladheem Turki Jalil h,i , Lakshmi Thangavelu j , Wanich Suksatan k , Yan Cao l,⇑ a Department of Pharmacy, Al-Maarif University College, Al-Anbar, Iraq b Institute of Pharmacy, Sechenov First Moscow State Medical University, 8 Trubetskaya St., Bldg. 2, Moscow 119991, Russian Federation c Laboratory of Food Chemistry, Federal Research Center of Nutrition, Biotechnology and Food Safety, 2/14 Ustyinsky pr, Moscow 109240, Russian Federation d College of Health and Medical Technology, Al-Ayen University, Thi-Qar, Iraq e Department of Health and Rehabilitation Sciences, College of Applied Medical Sciences, Prince Sattam bin Abdulaziz University, Al Kharj, Saudi Arabia f Department of Physical Therapy, Kasr Al-Aini Hospital, Cairo University, Giza, Egypt g Al-Nisour University College, Baghdad, Iraq h Faculty of Biology and Ecology, Yanka Kupala State University of Grodno, 230023 Grodno, Belarus i College of Technical Engineering, The Islamic University, Najaf, Iraq j Department of Pharmacology, Saveetha Dental College, Saveetha Institute of Medical and Technical Science, Saveetha University, Chennai, India k Faculty of Nursing, HRH Princess Chulabhorn College of Medical Science, Chulabhorn Royal Academy, Bangkok, Thailand l Department of Chemical Engineering, Xi’an Technological University, Xi’an 710021, China article info Article history: Received 29 October 2021 Revised 30 January 2022 Accepted 31 January 2022 Available online 4 February 2022 Keywords: Aluminum nitride nanotubes Anticancer drug Adsorption energy Biological Density functional theory abstract We investigated and discussed the adsorption of the anticancer drug 5-aminosalicylic acid (5-ASA) on the surface of aluminum nitride nano-tubes (AlNNTs) via density functional theory (DFT). The adsorption results using DFT showed the strong interactions of AlNNTs with the carbonyl (–NH 2 ) group of 5-ASA with a higher adsorption energy of approximately À 31.58 kcal.mol À1 , while the interaction of AlNNTs with 5-SAS with its –OH and –CO 2 H groups was weak, which is because of the negative energy of adsorp- tion. Additionally, the values of Gibbs free energy showed the spontaneity of the adsorption of 5-ASA on the surfaces of AlNNTs. In addition, the NBO analysis confirmed the charge transport from the r orbitals of N and H atoms of 5-ASA to the n* orbitals of N and Al atoms of AlNNTs with high energies. The results demonstrate that 5-ASA tends to interact with AlNNTs in a favorable manner. A significant change was observed in the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccu- pied molecular orbital (LUMO) during the adsorption of 5-ASA on AlNNTs, thereby decreasing the band gap (E g ) values that enhanced their electrical conductivity. The current work showed that AlNNTs can be considered suitable candidates for delivering 5-ASA in biological systems. Ó 2022 Elsevier B.V. All rights reserved. 1. Introduction Certain drugs have major disadvantages such undesired tissue distribution, lower solubility, poor pharmacokinetics and lack of selectivity. In modern medicine, researchers have developed novel and efficient drug delivery systems in order to the overcome the above-mentioned disadvantages [1–4]. Also, one of the most important factors in treating malignant cancers in recent years has been the choice of drug delivery systems (DDSs) which have lower bad effects and higher capacity of drug loading. Depending on their surface, a variety of nano-particles can be employed as a drug carrier in this field [2,5,6]. The important factors to be taken into account in selecting nano-particle carriers as targeted DDSs are the uptake of a drug and its release under specific circum- stances. In treating cancers, one of the important subjects that needs to be investigated from different aspects is the development of targeted DDSs. Moreover, we need to thoroughly evaluate the physicochemical characteristics of carriers and drugs for designing efficient DDSs [2,7–12]. Using nano-structures for delivering drugs into affected body parts is an issue of considerable concern in treating cancer. Additionally, there has been great progress in the treatment of intracellular diseases due to the application of nano-structured therapeutic carriers. Numerous research studies have been investigating nano-tubes, nano-sheets, and nano- clusters as encouraging chemical sensors owing to their unique https://doi.org/10.1016/j.molliq.2022.118676 0167-7322/Ó 2022 Elsevier B.V. All rights reserved. ⇑ Corresponding author. E-mail address: yancao2021@gmail.com (Y. Cao). Journal of Molecular Liquids 352 (2022) 118676 Contents lists available at ScienceDirect Journal of Molecular Liquids journal homepage: www.elsevier.com/locate/molliq