Exploring two-dimensional graphene and boron-nitride as potential nanocarriers for cytarabine and clofarabine anti-cancer drugs |
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| Institution: | 1. Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran;2. Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad 917568, Iran;1. Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham 44000, Thailand;2. Center of Excellence for Innovation in Chemistry and Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham 44150, Thailand;1. Department of Physics, Bharathiar University, Coimbatore 641046, Tamil Nadu, India;2. Department of Medical Physics, Bharathiar University, Coimbatore 641046, Tamil Nadu, India;1. Department of Physics, Bharathiar University, Coimbatore, 641046, Tamil Nadu, India;2. Laboratoire de Physique des Lasers, Atomes et Molécules, University de Lille, France;3. Department of Medical Physics, Bharathiar University, Coimbatore, 641046, Tamil Nadu, India;4. Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia;5. Department of BioNano Technology, Gachon University, GyeongGi –Do, 13120, Republic of Korea;1. Department of Chemistry, Semnan University, P.O. Box. 35131-19111, Semnan, Iran;2. Chemistry Department, University of Birjand, Birjand, Iran |
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| Abstract: | Development in two-dimensional (2D) drug-delivery materials have quickly translated into biological and pharmacological fields. In this present work, pristine graphene (PG) and hexagonal boron nitride (h-BN) sheets are explored as a drug carrier for cytarabine (CYT) and clofarabine (CLF) anti-cancer drugs using density functional theory (DFT). The obtained geometrical, energetic and electronic properties revealed that the PG sheet is more reactive and it adsorbs CYT and CLF anti-cancer drugs better than the h-BN sheet. The adsorption energies of CYT and CLF on PG sheet is -24.293 and -23.308 kcal/mol respectively, this is due to the delocalized electrons present in the PG sheet. The flow of electron direction between anti-cancer drugs and 2D sheet are calculated by ΔN, ΔEA(B), and ΔEB(A) parameters and Natural bond orbital analysis (NBO). The electronic and optical properties are calculated to understand the chemical reactivity and stability of the complex systems. The obtained results exhibit that the PG sheet retains significant therapeutic potential as a drug delivery vehicle for a drug molecule to treat cancer therapy. |
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| Keywords: | Cytarabine (CYT) Clofarabine (CLF) PG and h-BN sheet Drug delivery Cancer |
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