Citations (58)
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Rezvan Rahimi & Mohammad Solimannejad. (2023) Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study. Molecular Physics 121:21.
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Md. Mehade Hasan, Ashish Chandra Das, Md. Rakib Hossain, Md. Kamal Hossain, Md. Abul Hossain, Budrun Neher & Farid Ahmed. (2022) The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis. Journal of Biomolecular Structure and Dynamics 40:23, pages 13190-13206.
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Wei Zhang. (2022) DFT study on Fe and N decorated graphene as the drug delivery system for β-lapachone anticancer drug. Molecular Physics 120:22.
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Rezvan Rahimi, Mohammad Solimannejad & Zeynab Ehsanfar. (2022) Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study. Molecular Physics 120:6.
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Mehri Deilam & Ashraf Sadat Ghasemi. (2022) Assessment of drug loading and release efficiencies of zigzag (8, 0) single-walled carbon nanotube as a Bendamustine hydrochloride drug delivery system in silico: DFT approach. Molecular Simulation 48:4, pages 282-289.
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Leila Razavi, Heidar Raissi, Hassan Hashemzadeh & Farzaneh Farzad. (2021) Molecular insights into the loading and dynamics of anticancer drugs on silicene and folic acid-conjugated silicene nanosheets: DFT calculation and MD simulation. Journal of Biomolecular Structure and Dynamics 39:11, pages 3892-3899.
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Heidar Moradnia, Heidar Raissi & Mahnaz Shahabi. (2021) The performance of the single-walled carbon nanotube covalently modified with polyethylene glycol to delivery of Gemcitabine anticancer drug in the aqueous environment. Journal of Biomolecular Structure and Dynamics 39:3, pages 881-888.
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Mahnaz Shahabi & Heidar Raissi. (2020) Theoretical investigation insights into the temperature triggered tegafur anticancer drug release from the surface of graphene oxide nanosheet. Journal of Biomolecular Structure and Dynamics 38:8, pages 2287-2295.
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Hosien Shaki, Heidar Raissi, Fariba Mollania & Hassan Hashemzadeh. (2020) Modeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 38:5, pages 1322-1334.
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Heidar Moradnia, Heidar Raissi & Akbar Bakhtiari. (2019) A density functional theory-based analysis of the structural, topological and electronic properties of gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube. Journal of Biomolecular Structure and Dynamics 37:10, pages 2477-2486.
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Rabeeh Khorram, Heidar Raissi, Ali Morsali & Mahnaz Shahabi. (2019) The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach. Journal of Biomolecular Structure and Dynamics 37:2, pages 454-464.
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Articles from other publishers (47)
Saade Abdalkareem Jasim, Mohammed Sabar Al-Lami, Ameer A. J, A.H. Shather, Ahmed Khalid Aldhalmi, Anmar Ghanim Taki, Batool Ali Ahmed, Mais Mazin Al-Hamdani & Shelesh Krishna Saraswat. (2024) Nanostructures of boron nitride: A promising nanocarrier for anti-cancer drug delivery. Micro and Nanostructures 185, pages 207708.
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Nirmal Barman, Jyotirmoy Deb & Utpal Sarkar. (2023) Favipiravir drug molecule adsorbed graphyne as a promising drug delivery vehicle for anti-viral treatment. Applied Surface Science 640, pages 158473.
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Fan Wang, Yueying Zheng, Huiwen Zhu & Tao Wu. (2023) Screening of MnO2 with desired facet and its behavior in highly selective adsorption of aqueous Pb (II): Theoretical and experimental studies. Chemosphere 337, pages 139239.
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Rezvan Rahimi & Mohammad Solimannejad. (2023) In silico study of B3O3 nanosheet as a disposable platform for sensing and delivery of carmustine anticancer drug. Journal of Drug Delivery Science and Technology 87, pages 104828.
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Ana Medina-Moreno, Mazen M. El-Hammadi & José L. Arias. (2023) pH-dependent, extended release and enhanced in vitro efficiency against colon cancer of Tegafur formulated using chitosan-coated poly(ε-caprolactone) nanoparticles. Journal of Drug Delivery Science and Technology 86, pages 104594.
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Jyotirmoy Deb, Ajit Kundu, Nandini Garg, Utpal Sarkar & Brahmananda Chakraborty. (2023) Copper decorated graphyne as a promising nanocarrier for cisplatin anti-cancer drug: A DFT study. Applied Surface Science 622, pages 156885.
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Mir Saleh Hoseininezhad-Namin, Zahra Javanshir, Elaheh Rahimpour & Abolghasem Jouyban. (2023) Investigation on the potential application of some metal oxide nanoclusters in the detection of phenytoin in gas and solvent phases through density functional theory calculations. Inorganic Chemistry Communications 150, pages 110526.
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Mir Saleh Hoseininezhad-Namin, Zahra Javanshir, Abolghasem Jouyban, Parinaz Pargolghasemi & Elaheh Rahimpour. (2023) Effects of Ge, Si, and B doping on the adsorption and detection properties of C60 fullerene towards methadone in gas and aqua phases: a DFT study. Journal of Molecular Modeling 29:3.
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Abdulrahman Allangawi, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Mohammed Salim Akhter & Tariq Mahmood. (2023) High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective. Computational and Theoretical Chemistry 1220, pages 113990.
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Mahnaz Shahabi, Heidar Raissi, Ameneh Zaboli & Roghayeh Yaghoobi. (2023) Assessment of two-dimensional materials on the biological membrane permeability of Epirubicin anti-cancer drug. Applied Surface Science 610, pages 155557.
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Bilal Abdulmajeed Mukhlif, Indrajit Patra, T. Ch. Anil Kumar, R. Sivaraman, Nasier Saadoon, Noor Haider Obaid, N. Bharath Kumar & Yasser Fakri Mustafa. (2022) Investigate the effect of Zn12O12, AlZn11O12, and GaZn11O12 nanoclusters in the carbamazepine drug detection in gas and solvent phases: a comparative DFT study. Monatshefte für Chemie - Chemical Monthly 154:2, pages 171-179.
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Daniel Oche, Hitler Louis, Victoria M. Bassey, Gideon A. Okon, Henry O. Edet, Joshua T. Jumbo & Adedapo S. Adeyinka. (2023) First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases. Results in Chemistry 5, pages 100980.
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Stephen A. Adalikwu, Hitler Louis, Anthony C. Iloanya, Henry O. Edet, Martilda U. Akem, Ededet A. Eno & Amanda-Lee E. Manicum. (2022) B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs. ACS Applied Bio Materials 5:12, pages 5887-5900.
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Zaid H. Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, Majid Monajjemi & Fatemeh Mollaamin. (2022) DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation. Russian Journal of Physical Chemistry A 96:13, pages 2953-2966.
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Zakir Ullah, Hyun Jee Kim, Y. Sheena Mary & Hyung Wook Kwon. (2022) Insights into caffeine adsorption on the surface of corannulene: A sensor study. Journal of Molecular Liquids 368, pages 120592.
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Md. Golam Muktadir, Ariful Alam, Afiya Akter Piya & Siraj Ud Daula Shamim. (2022)
Exploring the adsorption ability with sensitivity and reactivity of C
12
–B
6
N
6
, C
12
–Al
6
N
6
, and B
6
N
6
–Al
6
N
6
heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis
. RSC Advances 12:45, pages 29569-29584.
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Raed Obaid Saleh, Mohammad Javed Ansari, Ammar Ali Hamza, Reena Solanki, Sura A. Awadh, Himanshu Sharma, Hamzah H. Kzar & Yasser Fakri Mustafa. (2022) Detection of sulfasalazine drug by pure and doped boron nitride nanoclusters in solvent and gas phases using the DFT and TD-DFT calculation. Inorganic Chemistry Communications 144, pages 109804.
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Mst. Shamima Khanom, Md. Rakib Hossain, Kazi Zahirul Islam, Md Abul Hossain & Farid Ahmed. (2022) First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis. Computational and Theoretical Chemistry 1216, pages 113869.
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Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Asmita Mondal, Nivedita Acharjee & David G. Churchill. (2022) Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects. Computational and Theoretical Chemistry 1215, pages 113811.
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Rezvan Rahimi, Mohammad Solimannejad & Mostafa Soleimannejad. (2022) Two-dimensionalcovalent triazine frameworks as superior nanocarriers for the delivery of thioguanine anti-cancer drugs: a periodic DFT study. New Journal of Chemistry 46:32, pages 15635-15644.
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Zaid H. Al-Sawaff, Serap Senturk Dalgic & Fatma Kandemirli. (2022) A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE. MOMENTO:65, pages 1-24.
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Yan Cao, Sagr Alamri, Ali A. Rajhi, Ali E. Anqi & Maryam Derakhshandeh. (2022) The capability of boron carbide nanotube as a nanocarrier for fluorouracil anticancer drug delivery; DFT study. Materials Chemistry and Physics 275, pages 125260.
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Hakan S. Sayiner, Fatma Kandemirli, Serap Senturk Dalgic, Majid Monajjemi & Fatemeh Mollaamin. (2021) Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study. Journal of Molecular Modeling 28:1.
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Yan Cao, Maedeh Kamel, Kamal Mohammadifard, Abbas Heshmati J. M, Mohammad Reza Poor Heravi & Abdol Ghaffar Ebadi. (2021) Probing and comparison of graphene, boron nitride and boron carbide nanosheets for Flutamide adsorption: A DFT computational study. Journal of Molecular Liquids 343, pages 117487.
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Rezvan Rahimi, Mohammad Solimannejad & Zeynab Ehsanfar. (2021) First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug. Journal of Molecular Modeling 27:12.
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Shania Nusrat Ema, Md. Abdul Khaleque, Ananya Ghosh, Afiya Akter Piya, Umme Habiba & Siraj Ud Daula Shamim. (2021) Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights. RSC Advances 11:58, pages 36866-36883.
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Tom Reichert, Marija Vučićević, Paula Hillman, Marcus Bleicher, Sanja J. Armaković & Stevan Armaković. (2021) Sumanene as a delivery system for 5-fluorouracil drug – DFT, SAPT and MD study. Journal of Molecular Liquids 342, pages 117526.
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Masoome Sheikhi, Siyamak Shahab, Ebrahim Balali, Radwan Alnajjar, Sadegh Kaviani, Maksim Khancheuski & Sultan Al Saud. (2021) Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations. Bulletin of the Korean Chemical Society 42:11, pages 1446-1457.
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Yan Cao, Hayder A. Dhahad, Hasanen M. Hussen, Ali E. Anqi, Naeim Farouk, Alibek Issakhov, Nai-Yuan Xu & Maryam Derakhshandeh. (2021) NC3 carbon-like nanotube as promising nanocarriers for anticancer drugs delivery; density functional theory studies. Journal of Molecular Liquids 340, pages 117221.
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Zaid Husham Al-Sawaff, Serap Senturk Dalgic & Fatma Kandemirli. (2021) Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle. European Journal of Chemistry 12:3, pages 314-322.
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Adam Buczkowski, Małgorzata Malinowska-Michalak, Artur Stepniak, Pawel Tokarz, Pawel Urbaniak & Bartlomiej Palecz. (2021) Calorimetric and spectroscopic studies of interactions of PPI G4 dendrimer with tegafur in aqueous solutions. Journal of Molecular Liquids 334, pages 116118.
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Md. Rakib Hossain, Md. Mehade Hasan, Siraj Ud Daula Shamim, Tahmina Ferdous, Md. Abul Hossain & Farid Ahmed. (2021) First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages. Computational and Theoretical Chemistry 1197, pages 113156.
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Md. Rakib Hossain, Md. Mehade Hasan, Noor-E- Ashrafi, Hamidur Rahman, Mohammad Sadiqur Rahman, Farid Ahmed, Tahmina Ferdous & Md. Abul Hossain. (2021) Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight. Physica E: Low-dimensional Systems and Nanostructures 126, pages 114483.
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Mahnaz Shahabi & Heidar Raissi. (2021) The transport of Idarubicin therapeutic agent using a novel graphene sheet as a drug delivery platform through a biomembrane. Journal of Molecular Liquids 323, pages 115050.
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Rezvan Rahimi & Mohammad Solimannejad. (2021) First-principles survey on the pristine BC2N monolayer as a promising vehicle for delivery of β-lapachone anticancer drug. Journal of Molecular Liquids 321, pages 114917.
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Hamidur Rahman, Md. Rakib Hossain & Tahmina Ferdous. (2020) The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review. Journal of Molecular Liquids 320, pages 114427.
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Najme Dastani, Ali Arab & Heidar Raissi. (2020) DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene. Structural Chemistry 31:5, pages 1691-1705.
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Maedeh Kamel, Heidar Raissi, Hassan Hashemzadeh & Kamal Mohammadifard. (2020) Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation. Amino Acids 52:10, pages 1465-1478.
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Iriana Zambrano-Andazol, Natalia Vázquez, Manuel Chacón, Ronald M. Sánchez-Avila, Mairobi Persinal, Clara Blanco, Zoraida González, Rosa Menéndez, María Sierra, Álvaro Fernández-Vega, Teresa Sánchez, Jesús Merayo-Lloves & Álvaro Meana. (2020) Reduced graphene oxide membranes in ocular regenerative medicine. Materials Science and Engineering: C 114, pages 111075.
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Rezvan Rahimi & Mohammad Solimannejad. (2020) BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug: A first-principles perception. Applied Surface Science 525, pages 146577.
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Abutaleb Alinejad, Heidar Raissi & Hassan Hashemzadeh. (2020)
Development and evaluation of a pH-responsive and water-soluble drug delivery system based on smart polymer coating of graphene nanosheets: an
in silico
study
. RSC Advances 10:52, pages 31106-31114.
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Mohammad Kia Kiani, Ashraf Sadat Ghasemi & Fatemeh Ravari. (2020) Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach. Structural Chemistry 31:4, pages 1553-1561.
Crossref
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Najme Dastani, Ali Arab & Heidar Raissi. (2019) Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier. Adsorption 26:6, pages 879-893.
Crossref
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Mahnaz Shahabi & Heidar Raissi. (2020) Payload delivery of anticancer drug Tegafur with the assistance of graphene oxide nanosheet during biomembrane penetration: Molecular dynamics simulation survey. Applied Surface Science 517, pages 146186.
Crossref
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Maryam Zaboli, Heidar Raissi, Nafiseh Rahmani Moghaddam & Farzaneh Farzad. (2020) Probing the adsorption and release mechanisms of cytarabine anticancer drug on/from dopamine functionalized graphene oxide as a highly efficient drug delivery system. Journal of Molecular Liquids 301, pages 112458.
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Zohre Hasanzade & Heidar Raissi. (2018) Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous medium as well as under controlled pH conditions. Journal of Molecular Liquids 255, pages 269-278.
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Azam Mortazavifar & Heidar Raissi. (2017) Theoretical Prediction of Adsorption Properties of Carmustine Drug on Various Sites of the Outer Surface of the Single-Walled Boron Nitride Nanotube and Investigation of Urea Effect on Drug Delivery by DFT and MD. Journal of Cluster Science 29:1, pages 93-99.
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