Nanoscale MOFs in nanomedicine applications: from drug delivery to therapeutic agents

Zeyi Sun, Tieyan Li, Tianxiao Mei, Yang Liu, Kerui Wu, Wenjun Le and Yihui Hu

J. Mater. Chem. B, 2023, 11, 3273
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Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs

Ilknur Erucar and Seda Keskin

J. Mater. Chem. B, 2017, 5, 7342
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Multiscale computational insights into 5-fluorouracil delivery via zeolite imidazole frameworks (ZIFs)

Michalis Vlachos, Giorgio Turtù, Marco Severi, Emmanuel Tylianakis, Emmanuel Klontzas, Francesco Zerbetto and George Froudakis

RSC Pharm., 2025
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Nanoscale metal–organic frameworks for drug delivery: a conventional platform with new promise

Lei Wang, Min Zheng and Zhigang Xie

J. Mater. Chem. B, 2018, 6, 707
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Water-stable 2-D Zr MOFs with exceptional UO22+ sorption capability

Nikos Panagiotou, Ioanna Liatsou, Anastasia Pournara, Giasemi K. Angeli, Rafaela Maria Giappa, Emmanuel Tylianakis, Manolis J. Manos, George E. Froudakis, Pantelis N. Trikalitis, Ioannis Pashalidis and Anastasios J. Tasiopoulos

J. Mater. Chem. A, 2020, 8, 1849
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He Zhang, Guoliang Li, Chunyang Liao, Yaqi Cai and Guibin Jiang

J. Mater. Chem. B, 2019, 7, 2398
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An ionic hydrogel with stimuli-responsive, self-healable and injectable characteristics for the targeted and sustained delivery of doxorubicin in the treatment of breast cancer

Muzammil Kuddushi, Deepak K. Pandey, Dheeraj K. Singh, Jitendra Mata and Naved Malek

Mater. Adv., 2022, 3, 632
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Review of computer simulations on anti-cancer drug delivery in MOFs

Marianna Kotzabasaki and George E. Froudakis

Inorg. Chem. Front., 2018, 5, 1255
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Efficient enzyme-activated therapy based on the different locations of protein and prodrug in nanoMOFs

Fan Wang, Jian Yang, Yongsheng Li, Qixin Zhuang and Jinlou Gu

J. Mater. Chem. B, 2020, 8, 6139
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Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF

Nailton M. Rodrigues and João B. L. Martins

RSC Adv., 2021, 11, 31090
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Structure and Mechanisms of Trichostatin A Drug Adsorption on Graphene Oxide: Density Functional Theory Approach

Azadeh Ghanbari, S. Ali Beyramabadi, Razieh Sanavi Khoshnood and Zarrin Es’haghi

Russ. J. Phys. Chem., 2022, 96, 860
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Construction and Evaluation of pH‐Responsive Nitrogen‐Containing Metal–Organic Frameworks as Oral Drug Carriers

Zhaorui Qi, Xurui Li, Yueming Zhu, Li Li and Yu Liu

Applied Organom Chemis, 2025, 39
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Towards rational design of metal-organic framework-based drug delivery systems

Anna A. Simagina, Mikhail V. Polynski, Alexander V. Vinogradov and Evgeny A. Pidko

Russ. Chem. Rev., 2018, 87, 831
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Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives

Xiufang Hou, Xiaoming Song, Yuxin Ren and Wenzhuo Dong

Computational and Theoretical Chemistry, 2022, 1207, 113512
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Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

Hakan Demir, Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu and Seda Keskin

Coordination Chemistry Reviews, 2023, 484, 215112
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Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

Mehvish Perveen, Sidra Nazir, Ahmad Wahab Arshad, Muhammad Issa Khan, Maria Shamim, Khurshid Ayub, Muhammad Asif Khan and Javed Iqbal

Biophysical Chemistry, 2020, 267, 106461
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Metal−Organic Frameworks for Liquid Phase Applications

Anjaiah Nalaparaju and Jianwen Jiang

Advanced Science, 2021, 8
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Understanding adsorption ability of CNT (6, 6-6) and BNNT (6, 6-7) nanotubes for a novel hybrid pyrazole-indole drug, InPy-7a

Faten Adel Abdelaziz, Elharam Ali Mohammed, Ebtisam Abdallah Yousef, Sura Mohammad Mohealdeen and Maadh Fawzi Nassar

Computational and Theoretical Chemistry, 2024, 1238, 114746
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Multiphysics modelling enhanced by imaging and artificial intelligence for personalised cancer nanomedicine: Foundations for clinical digital twins

Farshad Moradi Kashkooli, Ajay Bhandari, Boram Gu, Michael C. Kolios, Mohammad Kohandel and Wenbo Zhan

Journal of Controlled Release, 2025, 386, 114138
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Cyclodextrin-metal–organic framework (CD-MOF): From synthesis to applications

T. Rajkumar, Deepak Kukkar, Ki-Hyun Kim, Jong Ryeul Sohn and Akash Deep

Journal of Industrial and Engineering Chemistry, 2019, 72, 50
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IRMOF‐8‐encapsulated curcumin as a biocompatible, sustained‐release nano‐preparation

Kai‐Xin Wang, Meng‐Ru Cai, Dong‐Ge Yin, Xue‐Ling Hu, Hulin‐Yue Peng, Rong‐Yue Zhu, Man‐Ting Liu, Yu‐Chen Xu, Chang‐Hai Qu, Jian Ni and Xing‐Bin Yin

Applied Organom Chemis, 2022, 36
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Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study

Marjan A. Nejad and Herbert M. Urbassek

J Mol Model, 2018, 24
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Functionalization Strategy in 2D Flexible Zn(BTTB)-MOF for Improving Storage and Release of Anticancer Drugs: A Comprehensive Computational Investigation

Shabnam Naderlou, Morteza Vahedpour and Douglas M. Franz

Organometallics, 2024, 43, 2172
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Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)

Merve Ayvaz Koroglu, Ozge Kurkcuoglu and Fethiye Aylin Sungur

Molecular Simulation, 2021, 47, 1530
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DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug

Qaba Qusain Afzal, Javeria Rafique, Kinza Jaffar, Mehvish Perveen, Javed Iqbal, M.S. Al-Buriahi, Sultan Alomairy, Z.A. Alrowaili and H.H. Somaily

Computational and Theoretical Chemistry, 2022, 1209, 113584
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Sorption mechanism and dynamic behavior of graphene oxide as an effective adsorbent for the removal of chlorophenol based environmental-hormones: A DFT and MD simulation study

Dongli Wei, Chaofeng Zhao, Ayub Khan, Lu Sun, Yongfei Ji, Yuejie Ai and Xiangke Wang

Chemical Engineering Journal, 2019, 375, 121964
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Computational Simulation of a Three-Dimensional Mg-based Metal–Organic Framework as Nanoporous Anticancer Drug Carrier

Mozhgan Parsaei, Kamran Akhbari, Emmanuel Tylianakis and George E. Froudakis

Crystal Growth & Design, 2023, 23, 8396
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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

Zohre Hasanzade and Heidar Raissi

Journal of Molecular Liquids, 2018, 255, 269
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Covalent organic framework as smart and high efficient carrier for anticancer drug delivery: a DFT calculations and molecular dynamics simulation study

Hassan Hashemzadeh and Heidar Raissi

J. Phys. D: Appl. Phys., 2018, 51, 345401
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Metal–Organic Frameworks and Their Biodegradable Composites for Controlled Delivery of Antimicrobial Drugs

Tayah C. Livesey, Lila A. M. Mahmoud, Maria G. Katsikogianni and Sanjit Nayak

Pharmaceutics, 2023, 15, 274
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Improvement of solubility of sparingly water-soluble drug triggered by metal-organic framework

Shuji Ohsaki, Hiroki Satsuma, Hideya Nakamura and Satoru Watano

Journal of Drug Delivery Science and Technology, 2021, 63, 102490
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Nexus between in silico and in vivo models to enhance clinical translation of nanomedicine

Farshad Moradi Kashkooli, M. Soltani, Mohammad Souri, Cameron Meaney and Mohammad Kohandel

Nano Today, 2021, 36, 101057
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Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

Michelle Ernst and Ganna Gryn'ova

ChemPhysChem, 2022, 23
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A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular diseases

Mubashar Ilyas, Ali Raza Ayu, Rao Aqil Shehzad, Maroof Ahmad Khan, Mehvish Perveen, Saniyah Amin, Shabbir Muhammad and Javed Iqbal

Journal of Molecular Structure, 2022, 1257, 132547
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A review on metal-organic frameworks: Synthesis and applications

Mohadeseh Safaei, Mohammad Mehdi Foroughi, Nasser Ebrahimpoor, Shohreh Jahani, Ali Omidi and Mehrdad Khatami

TrAC Trends in Analytical Chemistry, 2019, 118, 401
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Fe-Substituted Isoreticular Metal–Organic Framework for Efficient and Rapid Removal of Phosphate

Jing Wang and Yan Xia

ACS Appl. Nano Mater., 2019, 2, 6492
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Computational Study of Two Three-Dimensional Co(II)-Based Metal–Organic Frameworks as Quercetin Anticancer Drug Carriers

Mozhgan Parsaei, Kamran Akhbari, Emmanuel Tylianakis, George E. Froudakis, Jonathan M. White and Satoshi Kawata

Crystal Growth & Design, 2022, 22, 7221
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Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer

Khadija Asif, Mehvish Perveen, Rasheed Ahmad Khera, Sidra Nazir, Ali Raza Ayub, Tehreem Asif, Muhammad Shabbir and Javed Iqbal

Computational and Theoretical Chemistry, 2021, 1206, 113459
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Nanoengineering in biomedicine: Current development and future perspectives

Wei Jian, David Hui and Denvid Lau

Nanotechnology Reviews, 2020, 9, 700
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Introducing artificial MOFs for improved machine learning predictions: Identification of top-performing materials for methane storage

George S. Fanourgakis, Konstantinos Gkagkas and George Froudakis

The Journal of Chemical Physics, 2022, 156
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Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation

Mahnaz Shahabi and Heidar Raissi

J Mol Model, 2019, 25
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MOF materials as therapeutic agents, drug carriers, imaging agents and biosensors in cancer biomedicine: Recent advances and perspectives

Adam Bieniek, Artur P. Terzyk, Marek Wiśniewski, Katarzyna Roszek, Piotr Kowalczyk, Lev Sarkisov, Seda Keskin and Katsumi Kaneko

Progress in Materials Science, 2021, 117, 100743
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Current Advancement and Future Prospects: Biomedical Nanoengineering

Sonia Singh and Hrishika Sahani

CRP, 2024, 17, 120
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Naphthalenedicarboxylate based metal organic frameworks: Multifaceted material

Jubaraj B. Baruah

Coordination Chemistry Reviews, 2021, 437, 213862
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MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Leon Bernet Shano, Subramani Karthikeyan, Lourdusamy John Kennedy, Shanmugavel Chinnathambi and Ganesh N. Pandian

Front. Bioeng. Biotechnol., 2024, 12
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Modeling the Impact of Silicon-Carbide Nanotube on the Phospholipid Bilayer Membrane: Study of Nanoindentation and Removal Processes via Molecular Dynamics Simulation

Przemysław Raczyński, Krzysztof Górny, Zbigniew Dendzik, Jannis Samios and Zygmunt Gburski

J. Phys. Chem. C, 2019, 123, 18726
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Nanoscale Drug Delivery Systems in Glioblastoma

Zihao Liu, Xiaoshuai Ji, Dong He, Rui Zhang, Qian Liu and Tao Xin

Nanoscale Res Lett, 2022, 17
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Mathematical and computational modeling of nano-engineered drug delivery systems

Milad Shamsi, Amir Mohammadi, Mohammad K.D. Manshadi and Amir Sanati-Nezhad

Journal of Controlled Release, 2019, 307, 150
DOI: 10.1016/j.jconrel.2019.06.014

Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drug carrier: a DFT study

Javeria Rafique, Qaba Qusain Afzal, Mehvish Perveen, Javed Iqbal, Mohammed Salim Akhter, Sidra Nazir, M. S. Al-Buriahi, Sultan Alomairy and Z. A. Alrowaili

Journal of Taibah University for Science, 2022, 16, 31
DOI: 10.1080/16583655.2021.2021789

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Amin Hamed Mashhadzadeh, Ali Taghizadeh, Mohsen Taghizadeh, Muhammad Tajammal Munir, Sajjad Habibzadeh, Azam Salmankhani, Florian J. Stadler and Mohammad Reza Saeb

J. Compos. Sci., 2020, 4, 75
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Preparation, Characterization, and In Vitro Release of Curcumin-Loaded IRMOF-10 Nanoparticles and Investigation of Their Pro-Apoptotic Effects on Human Hepatoma HepG2 Cells

Dongge Yin, Xueling Hu, Mengru Cai, Kaixin Wang, Hulinyue Peng, Jie Bai, Yvchen Xv, Tingting Fu, Xiaoxv Dong, Jian Ni and Xingbin Yin

Molecules, 2022, 27, 3940
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Investigations of potent biocompatible metal-organic framework for efficient encapsulation and delivery of Gemcitabine: biodistribution, pharmacokinetic and cytotoxicity study

Preeti Kush, Manjot Kaur, Monika Sharma, Jitender Madan, Parveen Kumar, Akash Deep and Ki-Hyun Kim

Biomed. Phys. Eng. Express, 2020, 6, 025014
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Biomedical Applications of Metal–Organic Frameworks Revisited

Pelin Sezgin, Ezgi Gulcay-Ozcan, Marija Vučkovski, Aleksandra M. Bondžić, Ilknur Erucar and Seda Keskin

Ind. Eng. Chem. Res., 2025, 64, 1907
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Nanoarchitectonics of metal–organic frameworks having hydroxy group for adsorption, catalysis, and sensing

Gyudong Lee, Md. Abul Hossain, Minyoung Yoon and Sung Hwa Jhung

Journal of Industrial and Engineering Chemistry, 2023, 119, 181
DOI: 10.1016/j.jiec.2022.12.005