Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over the years. To address this adverse effect, there is a critical need for a smart and targeted drug delivery system (Nano carrier)...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001317 |
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| author | Terkumbur E. Gber Benjamin Etinwa Innocent Benjamin Ernest Ekereke Offiong E. Offiong Adedapo S. Adeyinka Hitler Louis |
| author_facet | Terkumbur E. Gber Benjamin Etinwa Innocent Benjamin Ernest Ekereke Offiong E. Offiong Adedapo S. Adeyinka Hitler Louis |
| author_sort | Terkumbur E. Gber |
| collection | DOAJ |
| description | The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over the years. To address this adverse effect, there is a critical need for a smart and targeted drug delivery system (Nano carrier) that can effectively deliver the drug to the tumor site while minimizing side effects for the patient. In this study, we employed density functional theory computations at (DFT)/ωB97XD/6–311++G (d, p) level of theory to evaluate the adsorption properties of functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, and OH@BGP, for the delivery of the HU anticancer drug. The electronic properties analysis revealed that COOH@BGP/HXU (M2) exhibited the most favorable reactivity with an energy gap value of 5.3756 eV, making it the most reactive surface compared to other complexes investigated. Moreover, a comprehensive natural bond orbital analysis was conducted to investigate hyper-conjugative effects, hybridization, charge transfer, and H-bonding interactions within the systems studied. The results confirmed the following trend: HXU-COOH@BGP (M2) > HXU-OH@BGP (K2) > HXU-NH2@BGP (Q2). Additionally, topological analysis (QTAIM) and Non-covalent interaction (NCI) analysis were performed to ascertain the interaction forces at play. The results strongly support the significant electrostatic force of interaction in the M2 complex, suggesting the presence of hydrogen bond interactions that facilitate the doped surface's ability to bind with HXU and enhance the smooth delivery of the investigated drug. Furthermore, the adsorption studies revealed negative adsorption energy values, indicating favorable adsorption. Among all the analyzed complexes, M2 nanocarrier demonstrated the most suitable characteristics for the delivery of the HXU anticancer drug. These findings hold promise for the development of an efficient and targeted drug delivery system that could potentially mitigate the toxicity associated with HU and enhance cancer treatment outcomes.'' |
| first_indexed | 2024-03-09T02:01:51Z |
| format | Article |
| id | doaj.art-86695c25f07d415792941cf66bcb1ba1 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:01:51Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-86695c25f07d415792941cf66bcb1ba12023-12-08T04:46:31ZengElsevierChemical Physics Impact2667-02242023-12-017100291Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drugTerkumbur E. Gber0Benjamin Etinwa1Innocent Benjamin2Ernest Ekereke3Offiong E. Offiong4Adedapo S. Adeyinka5Hitler Louis6Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Corresponding authors at: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria.Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaDepartment of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaDepartment of Chemical Sciences, University of Johannesburg, South AfricaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemical Sciences, University of Johannesburg, South Africa; Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam-603103, Tamil Nadu, India; Corresponding authors at: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria.The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over the years. To address this adverse effect, there is a critical need for a smart and targeted drug delivery system (Nano carrier) that can effectively deliver the drug to the tumor site while minimizing side effects for the patient. In this study, we employed density functional theory computations at (DFT)/ωB97XD/6–311++G (d, p) level of theory to evaluate the adsorption properties of functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, and OH@BGP, for the delivery of the HU anticancer drug. The electronic properties analysis revealed that COOH@BGP/HXU (M2) exhibited the most favorable reactivity with an energy gap value of 5.3756 eV, making it the most reactive surface compared to other complexes investigated. Moreover, a comprehensive natural bond orbital analysis was conducted to investigate hyper-conjugative effects, hybridization, charge transfer, and H-bonding interactions within the systems studied. The results confirmed the following trend: HXU-COOH@BGP (M2) > HXU-OH@BGP (K2) > HXU-NH2@BGP (Q2). Additionally, topological analysis (QTAIM) and Non-covalent interaction (NCI) analysis were performed to ascertain the interaction forces at play. The results strongly support the significant electrostatic force of interaction in the M2 complex, suggesting the presence of hydrogen bond interactions that facilitate the doped surface's ability to bind with HXU and enhance the smooth delivery of the investigated drug. Furthermore, the adsorption studies revealed negative adsorption energy values, indicating favorable adsorption. Among all the analyzed complexes, M2 nanocarrier demonstrated the most suitable characteristics for the delivery of the HXU anticancer drug. These findings hold promise for the development of an efficient and targeted drug delivery system that could potentially mitigate the toxicity associated with HU and enhance cancer treatment outcomes.''http://www.sciencedirect.com/science/article/pii/S2667022423001317HydroxyureaAnticancer drugNano carrierDrug deliveryAdsorption |
| spellingShingle | Terkumbur E. Gber Benjamin Etinwa Innocent Benjamin Ernest Ekereke Offiong E. Offiong Adedapo S. Adeyinka Hitler Louis Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug Chemical Physics Impact Hydroxyurea Anticancer drug Nano carrier Drug delivery Adsorption |
| title | Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug |
| title_full | Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug |
| title_fullStr | Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug |
| title_full_unstemmed | Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug |
| title_short | Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug |
| title_sort | functionalized boron doped graphene bgp as smart nanocarrier for delivery of hydroxyurea hu drug |
| topic | Hydroxyurea Anticancer drug Nano carrier Drug delivery Adsorption |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423001317 |
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