DFT investigation of temozolomide drug delivery by pure and boron doped C24 fullerene-like nanocages

Aymard Didier Tamafo Fouegue, Vincent de Paul Zoua, Gervais Ndongo Kounou, Brice Laure Ndjopme Wandji, Julius Numbonui Ghogomu and Rahman Abdoul Ntieche

Nanoscale Adv., 2023, 5, 5880
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Smart drug delivery: a DFT study of C24 fullerene and doped analogs for pyrazinamide

Azam Moumivand, Fereshteh Naderi, Omid Moradi and Batoul Makiabadi

Nanoscale Adv., 2025, 7, 1287
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Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory

ShiQuan Wu, Li Li, QiQi Liang, HuaXu Gao, TianYu Tang and YanLin Tang

New J. Chem., 2023, 47, 21743
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Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

Terkumbur E. Gber, Hitler Louis, Obinna C. Ngana, Ismail O. Amodu, Ernest E. Ekereke, Innocent Benjamin, Stephen A. Adalikwu and Adedapo Adeyinka

RSC Adv., 2023, 13, 25391
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An all-rounder aminoguanidine based ligand, its unusual anionic zinc(ii) and cadmium(ii) coordination complexes and their biological implications

Ansa Santu, K. K. Mohammed Hashim and E. Manoj

New J. Chem., 2024, 48, 4496
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Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

Terkumbur E. Gber, Hitler Louis, Aniekan E. Owen, Benjamin E. Etinwa, Innocent Benjamin, Fredrick C. Asogwa, Muyiwa M. Orosun and Ededet A. Eno

RSC Adv., 2022, 12, 25992
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Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments

M.J. Saadh, S. Shukhratovich Abdullaev, J.M. Falcon-Roque, R.D. Cosme-Pecho, R.Y. Castillo-Acobo, M. Obaid, M. Mohany, S.S. Al-Rejaie, M. Mirzaei, M. Da'i, K. Harismah and R. Akhavan-Sigari

Diamond and Related Materials, 2023, 137, 110137
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DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties

Abid Hussain, N.M.A. Hadia, M.M. Hessien, Rasheed Ahmad Khera, Saba Zahid, Rao Aqil Shehzad, Ali Raza Ayub, Khurshid Ayub and Javed Iqbal

Journal of Molecular Structure, 2022, 1270, 133910
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An innovative and universal dual-signal ratiometric spectro-electrochemical imprinted sensor design for sandwich type detection of anticancer-drug, gemcitabine, in serum samples; cross validation via computational modeling

Shaista Ijaz Khan, Ayaz Hassan, Rehana Bano, Mazhar Amjad Gilani, Jean Louis Marty, Hongxia Zhang and Akhtar Hayat

Talanta, 2024, 267, 125233
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Computational insights into the adsorption of norepinephrine neurotransmitter onto B12N12 nanocage

T. Yadav, E. Shakerzadeh, S. Goswami, E. Tahmasebi, J. Adam and S. Garai

Diamond and Related Materials, 2024, 149, 111600
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Exploring boron nitride nanotubes as potential drug delivery vehicles using density functional theory and molecular dynamics – An overview

Anjaly B. Krishna, Arjun Suvilal, Rakhesh Vamadevan and Jeetu S. Babu

Journal of Molecular Liquids, 2024, 413, 125968
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Characterization of sulfasalazine-bovine serum albumin and human serum albumin interaction by spectroscopic and theoretical approach

Nafisur Rahman and Nabila Khalil

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 300, 122865
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Exploring the potential of metalloporphyrin-like C54N4 fullerene (TM-PC60F) nanoclusters as new drug delivery platform for 5-fluorouracil: A DFT and QTAIM study

Lala Adetia Marlina, Aulia Sukma Hutama, Ihsanul Arief, Maulida Mazaya, Inna Syafarina and Wahyu Dita Saputri

Diamond and Related Materials, 2024, 147, 111267
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Innovations in Healthcare: Carbon nanoarchitectonics for multifunctional therapies

Munna Dan, Pawan Singh, Roshan Mathew, Manisha Agrawal and Swati Singh

Journal of Industrial and Engineering Chemistry, 2025, 149, 94
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A DFT investigation of the adsorption mechanism of paclitaxel on functionalized graphene oxide for enhanced drug delivery

Bader Huwaimel and Saad Alqarni

Sci Rep, 2025, 15
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Adsorption of Molnupiravir anti-COVID-19 drug over B 12 N 12 and Al 12 N 12 nanocarriers: a DFT study

Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom and Nayra A. M. Moussa

Journal of Biomolecular Structure and Dynamics, 2023, 41, 12923
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Explorations of structural and electronic features of an enhanced iron-doped boron nitride nanocage for adsorbing/sensing functions of the hydroxyurea anticancer drug delivery under density functional theory calculations

M.J. Saadh, M. Mirzaei, B.S. Abdullaeva, R.R. Maaliw III, M. Da'i, M.M. Salem-Bekhit and R. Akhavan-Sigari

Physica B: Condensed Matter, 2023, 671, 415445
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RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Hitler Louis, Gideon E. Mathias, Onyinye J. Ikenyirimba, Tomsmith O. Unimuke, Daniel Etiese and Adedapo S. Adeyinka

J. Phys. Chem. B, 2022, 126, 5066
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Targeted Drug Delivery of Anticancer Agents Using C5N2 Substrate: Insights from Density Functional Theory

Syeda Huda Mehdi Zaidi, Muhammad Ajmal, Muhammad Ali Hashmi and Ahmed Lakhani

Chemistry, 2025, 7, 98
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Insights into bismuthene and antimonene as cisplatin drug carriers: A theoretical comparative investigation

Swera Khalid, Sawera Ramzan, Saleh S Alarfaji, Saeed Ahmad Buzdar and Muhammad Isa Khan

Chemical Physics, 2025, 588, 112460
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Theoretical Investigation of Efficient 3‐Hydroxychromone‐Based Donors for Organic Photovoltaics

Rimsha Irshad, Amna Saleem, Shafiq Urrehman, Nadia Munawar, Rabia Rehman, Nazish Jahan, Raziya Nadeem, Shamsa Bibi and Ran Jia

ChemistrySelect, 2025, 10
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Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study

Mohammad A. Matin, Joyanta K. Saha, Tapas Debnath and Joonkyung Jang

Journal of Molecular Liquids, 2024, 414, 125999
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Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Alejandro Escobedo‐Morales, Martín Salazar‐Villanueva, Hiram Guatemala‐Vera, María S. Pedraza‐Chan, José H. Camacho‐García and Ernesto Chigo‐Anota

Advcd Theory and Sims, 2024, 7
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Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment

Ashraf Sadat Ghasemi, S.M. Mousavi-khoshdel and Mohammad Amir Saadatinasab

Computational and Theoretical Chemistry, 2025, 1250, 115279
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Efficient Absorption and Sensing of Haloacetonitriles on Fullerene C20 Surface at DFT Level

Somayeh Rahimi, Foad Buazar and Arash Larki

Water Air Soil Pollut, 2023, 234
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Advanced nano boron nitride architectures: Synthesis, properties and emerging applications

Roland Yingjie Tay, Hongling Li, Hong Wang, Jinjun Lin, Zhi Kai Ng, Ranjana Shivakumar, Asaf Bolker, Maziar Shakerzadeh, Siu Hon Tsang and Edwin Hang Tong Teo

Nano Today, 2023, 53, 102011
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A Novel Polyaramid Nanosheet for Sensing and Drug Delivery of Gemcitabine Anticancer Drug: A Computational Exploration

Rezvan Rahimi, Mohammad Solimannejad and Zeynab Ehsanfar

BioNanoSci., 2025, 15
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Design of the New Closo-Dodecarborate-Containing Gemcitabine Analogue for the Albumin-Based Theranostics Composition

Valeria I. Raskolupova, Meiling Wang, Maya A. Dymova, Gleb O. Petrov, Ivan M. Shchudlo, Sergey Yu. Taskaev, Tatyana V. Abramova, Tatyana S. Godovikova, Vladimir N. Silnikov and Tatyana V. Popova

Molecules, 2023, 28, 2672
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A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Roqaya Albarakati, Ohoud Al-Qurashi, Zaki Safi and Nuha Wazzan

Struct Chem, 2024, 35, 277
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DFT investigation of iron-doped boron nitride nanoparticles for anastrozole drug delivery and molecular interaction

Mohammad J. Akbar, Adil Farooq Wali, Sirajunisa Talath, Abdullah Aljasser, Mohammed M. Aldurdunji, Fahad Alqahtani, Sathvik B. Sridhar, M. Yasmin Begum and Umme Hani

Sci Rep, 2025, 15
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A DFT study of sulforaphane adsorbed on M12O12(M=Be, Mg and Ca) nanocages

ShiQuan Wu, Li Li, QiQi Liang, HuaXu Gao, TianYu Tang and YanLin Tang

Materials Today Communications, 2024, 38, 107687
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Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

Chioma G. Apebende, Hitler Louis, Aniekan E. Owen, Innocent Benjamin, Ismail O. Amodu, Terkumbur E. Gber and Fredrick C. Asogwa

Zeitschrift für Physikalische Chemie, 2022, 236, 1515
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The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine

Tarun Chaudhary, Manoj Kumar Chaudhary, Sudha Jain, Poonam Tandon and Bhawani Datt Joshi

Journal of Molecular Liquids, 2023, 391, 123212
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Nanotechnology in drug and gene delivery

Selma Hamimed, Marwa Jabberi and Abdelwaheb Chatti

Naunyn-Schmiedeberg's Arch Pharmacol, 2022, 395, 769
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First‐principles study of the adsorption of flavonoids on graphene oxide

Meilian Zhao, Yunju Zhang, Wenli Qin and Jinlin Guo

J of Physical Organic Chem, 2022, 35
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Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

Mohammad A. Matin, Md. Alauddin and Mazharul M. Islam

Journal of Molecular Liquids, 2024, 407, 125244
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Assessment of the adsorption mechanism of amantadine drug onto pristine, Si- and Ge-doped Al12N12, and Al12P12 nanocages: A comparative DFT study

Maedeh Kamel, Ebraheem Abdu Musad Saleh, Kamal Mohammadifard, Iroda Maratovna Nigmatova, Sheela Bijlwan, Montather F. Ramadan and Abbas Heshmati J.M.

Materials Chemistry and Physics, 2023, 307, 128116
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DFT investigation of the adsorption and sensing ability of pure, Al and Ca-doped B12N12 nanocages toward thalidomide drug

Gaëlle Jouonang Létché, Aymard Didier Tamafo Fouegue, Vincent de Paul Zoua, Rahman Abdoul Ntieche and Guy Bertrand Noumi

Materials Science in Semiconductor Processing, 2025, 185, 108980
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DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery

Ali Zamani, Fadhel F. Sead, Irwanjot Kaur, Aziz Kubaev, Seyedeh Tahereh Hamedani and Halimeh Majedi

Computational and Theoretical Chemistry, 2025, 1247, 115168
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Therapeutic Potential Of M@B40 (M = Mg and Ca) Fullerene as a Drug Delivery System for Gemcitabine Anti‐Lung Cancer Drug: A DFT Approach

Abisha Nancy Sukumar, Prince Makarios Paul S, Praveena Gopalan and A. Abiram

ChemistrySelect, 2025, 10
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Intramolecular Versus Intermolecular Bonding in Drug Gemcitabine and Nucleobases: A Computational Study

Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha and Ryoji Sahara

Molecules, 2025, 30, 2732
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Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis

Ahlam Roufieda Guerroudj, Ehsan Ullah Mughal, Nafeesa Naeem, Amina Sadiq, Jabir H. Al-Fahemi, Basim H. Asghar, Nourdine Boukabcha, Abdelkader Chouaih and Saleh A. Ahmed

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 313, 124093
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Pristine B 40 fullerene as a potential gemcitabine drug carrier for anti-lung cancer properties: a DFT and QTAIM study

Abisha Nancy Sukumar, Parimala Devi Duraisamy, Prince Makarios Paul. S, Praveena Gopalan and Abiram Angamuthu

Journal of Biomolecular Structure and Dynamics, 2024, 1
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Theoretical appraisements on the interaction behaviour of amphetamine, ketamine and mercaptopurine drug molecules over C24 fullerene: A combined dispersion corrected DFT and MD simulation study

Sourav Kanti Jana, Narayan N. Som and Prafulla K. Jha

Journal of Molecular Liquids, 2023, 383, 122084
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Circular dichroism assessment of an imidazole antifungal drug with plant based silver nanoparticles: Quantitative and DFT analysis

Adila Khalil and Mohammad Kashif

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 296, 122638
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Quantum description of polar and non-polar solvent influence on the properties of various anticancer drugs: A DFT study

Mohamed Mahfoud, Taqiyeddine Moumene, El-habib Belarbi, Mokhtaria Drissi, Mohamed Lazizi and Mohamed Kadari

Journal of Molecular Liquids, 2025, 418, 126661
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Computational insights into B12N12 nanocage as a promising carrier for mesalazine delivery: a DFT study

Ali Zamani, Ali Khelef, Pinank Patel, Ganesan Ezhilarasan, Kolsoom Ansar, SIYA SINGLA, Badri Narayan Sahu, Sanjeev Kumar Shah and Pasupuleti SasiKiran

Computational Biology and Chemistry, 2025, 119, 108585
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Adsorption potential and sensing of gemcitabine anticancer drug on boron nitride nanosheets with varying Al doping concentrations: A drug delivery study

M. Rejaul Karim and A.K.M. Akther Hossain

Journal of Molecular Liquids, 2025, 437, 128429
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Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study

Shamsa Bibi, Gulzaib Basharat, Shafiq -ur-Rehman, Saba Jamil, Shanza Rauf Khan, Aftab Hussain and Ran Jia

Inorganic Chemistry Communications, 2023, 157, 111424
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A density functional theory study on the adsorption of Mercaptopurine anti-cancer drug and Cu/Zn-doped boron nitride nanocages as a drug delivery

Nosrat Madadi Mahani, Fatemeh Mostaghni and Homa Shafiekhani

Journal of Biomolecular Structure and Dynamics, 2024, 42, 1647
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A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

Mahmoud A. A. Ibrahim, Al-Shimaa S. M. Rady, Peter A. Sidhom, Shaban R. M. Sayed, Khalid Elfaki Ibrahim, Ahmed M. Awad, Tamer Shoeib and Lamiaa A. Mohamed

ACS Omega, 2024, 9, 25203
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Theoretical exploration of fullerene-based X-Y@C80 (X = in, Sb, Te) nanomaterials as sensors for Thioguanine

Idongesit J. Mbonu, Peter O. Ajala, Chinwe P. Okonkwo and Desire M. Kalu

Diamond and Related Materials, 2025, 153, 112012
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Adsorption behavior of monacolin K onto B12N12 and B12P12 fullerenes as Cardioprotective agent: Spectroscopic and DFT study

Yuzhang Sun, Menghe Zhang, Benyuan Ge and Yujiang Dong

Journal of Molecular Liquids, 2023, 390, 123115
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Metal–Metalloid Modified C36 Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations

Sourav Kanti Jana, Namrata A. Tukadiya, Adisak Boonchun and Prafulla K. Jha

ACS Omega, 2024, 9, 49786
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Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics study

Maroof Ahmad khan, Shehwas kalsoom, Ali Raza Ayub, Mubashar Ilyas, Noor Hassan, Kanwal Irshad, Muhammad Zeshan, Salba Arshad, Muhammad Nauman Zahid, Ahmed Abd El-Fattah and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2023, 123, 108517
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