Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

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

doi:10.1016/j.bpc.2020.106461

Cited by 91 publications

(29 citation statements)

References 59 publications

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“…The molecular descriptors are used to trained models. [55,56] Machine learning is gaining fame in organic solar cell research. [57,58] Machine learning is implemented through random forest (RF), linear regression (LR), k-nearest neighbor (k-NN) and support vector machine (SVM).…”

Section: Machine Learning Analysismentioning

confidence: 99%

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Alwadai

Elqahtani

Khan

et al. 2022

J of Physical Organic Chem

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Indeed, structural and electronic behavior of organic semiconductors control their performance for organic solar cells. To attain the higher performance a deeper understanding of materials is required. Here, multi-scale computational modeling is used to study the effect of structural variation on the halogen substitution. Quantum chemical calculations, molecular dynamics simulations and machine learning are used. Halogens are introduced at the terminal position of electron-acceptors and their electronic properties are further examined. Quantum chemical analysis has shown that fluorinated and chlorinated acceptors have lower exciton binding energy, higher transfer integral, and lower reorganization energy; suggesting that these acceptors are better than others. Moreover, the power conversion efficiency of newly designed acceptor materials is also predicted through already trained machine learning models. Fluorinated and chlorinated acceptors showed higher PCE, but the difference is not very large as compared with other acceptors. Further, the mixing behavior of the designed acceptors with the polymer donor PBDB-T is investigated using the Florgy-Huggins parameter. The molecular packing of donor and acceptor molecules is studied using radial distribution function. Fluorinated and chlorinated acceptors showed lower Florgy-Huggins parameter and free energy of mixing. We believe that multiscale modeling has the potential to explore various electronic and photovoltaic aspects of organic semiconductors even before synthesis.

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Section: Machine Learning Analysismentioning

confidence: 99%

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Alwadai

Elqahtani

Khan

et al. 2022

J of Physical Organic Chem

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“…g‐C 3 N 4 also shows great potential in high loading drug delivery system. It can not only be used in the drug delivery system of cisplatin and other anticancer drugs, but also play a key role in drug release [42] . Liang et al [43] .…”

Section: G‐c3n4 In Environmental and Food Safety Monitoringmentioning

confidence: 99%

Graphite Carbon Nitride and Its Composites for Medicine and Health Applications

Zhang

Kan

et al. 2021

Chemistry An Asian Journal

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With the progress of science and technology and the improvement of people‘s living standards, the performance of traditional materials can no longer fully meet the needs of social development. Graphitic phase carbon nitride (g‐C3N4), as a new type of nanomaterial, has good properties. Its unique graphite like structure and stable thermodynamic characteristics have led an increasing number of researchers to explore its diverse functions and use this as a basis to develop related energy and products for applications in various fields. Among them, applications in the field of medicine health have become popular in recent years. Therefore, this review summarizes the synthesis methods of g‐C3N4 and its composites, as well as their applications in food, medicine, environmental monitoring and disease treatment, in the hope of providing references and basis for further expanding the applications of g‐C3N4 in large health areas.

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“…2,3 Clinically proven reports undoubtedly support cisplatin to combat different types of cancers, including lung cancer, sarcomas, ovarian cancer, carcinoma, breast cancer, and brain cancer. 1,4,5 However the therapeutic application of cisplatin is hindered by numerous (approximately 40 types) toxicities associated with it, including gastrointestinal toxicity, nephrotoxicity, cardiotoxicity followed by low specicity and poor solubility. [6][7][8] A highresolution crystallographic study conducted by Nicolla Pontillo et al concluded that ferritin nanocages can be prominent cisplatin delivery platforms to minimize the off-target toxicity.…”

Section: Introductionmentioning

confidence: 99%

Exploring the adsorption ability with sensitivity and reactivity of C₁₂–B₆N₆, C₁₂–Al₆N₆, and B₆N₆–Al₆N₆ heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

et al. 2022

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Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

Cited by 91 publications

References 59 publications

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Graphite Carbon Nitride and Its Composites for Medicine and Health Applications

Exploring the adsorption ability with sensitivity and reactivity of C₁₂–B₆N₆, C₁₂–Al₆N₆, and B₆N₆–Al₆N₆ heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

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Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

Cited by 91 publications

References 59 publications

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Graphite Carbon Nitride and Its Composites for Medicine and Health Applications

Exploring the adsorption ability with sensitivity and reactivity of C12–B6N6, C12–Al6N6, and B6N6–Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

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Exploring the adsorption ability with sensitivity and reactivity of C₁₂–B₆N₆, C₁₂–Al₆N₆, and B₆N₆–Al₆N₆ heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis