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

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

doi:10.1016/j.molstruc.2022.132547

Cited by 19 publications

(6 citation statements)

References 79 publications

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“…For classical hydrogen bonding to occur, the (D–H⋯A (°)) angle must be between 135° and 225° and the D⋯A distance must be around 2.5 Å. 81 The strongest hydrogen bond with 2.56 Å (D⋯A) and 160° values occurs between the hydroxyl of CQDs and the oxygen atom of Fe 2 O 3 –(OH) 4 . It is followed by O–H⋯O with 2.62 Å and 174° values (Table 4).…”

Section: Resultsmentioning

confidence: 99%

“…For classical hydrogen bonding to occur, the (D-HÁ Á ÁA (1)) angle must be between 1351 and 2251 and the DÁ Á ÁA distance must be around 2.5 Å. 81 The strongest hydrogen bond with 2.56 Å (DÁ Á ÁA) and 1601 values occurs between the hydroxyl of Fig. 8 The HOMO-LUMO and molecular electrostatic potential (MEP) diagrams of the complex at the B3LYP-D3/LanL2DZ level.…”

Section: Quantum Mechanical Calculationsmentioning

confidence: 99%

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Green electrochemical nanosensor platform design for mexiletine detection based on Citrus reticulata peel-mediated iron nanoparticles and quantum dots and investigation of the adsorption mechanism by the DFT-D3 method

Kucuk,

Kanbes-Dindar,

Unal

et al. 2024

New J. Chem.

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Section: Resultsmentioning

confidence: 99%

Section: Quantum Mechanical Calculationsmentioning

confidence: 99%

Green electrochemical nanosensor platform design for mexiletine detection based on Citrus reticulata peel-mediated iron nanoparticles and quantum dots and investigation of the adsorption mechanism by the DFT-D3 method

Kucuk,

Kanbes-Dindar,

Unal

et al. 2024

New J. Chem.

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“…Photoinduced electron transfer (PET) method exhibits the interaction due quenching of fluorescence. The g-CN curcumin complex has effective biomaterial for therapeutic efficacy . The FDA guidance on nanomedicines for human drugs have established a set of benchmarks that can assist us in designing rational preclinical studies.…”

Section: Biological Applications Of Graphitic Carbon Nitridementioning

confidence: 99%

“…The g-CN curcumin complex has effective biomaterial for therapeutic efficacy. 228 The FDA guidance on nanomedicines for human drugs have established a set of benchmarks that can assist us in designing rational preclinical studies. The nonclinical safety assessment methods encompass, but are not restricted to, evaluating toxicity to important organs and systems in the body that the image processing agent is anticipated to visualize, as well as conducting an extended severe single dose toxicity study in accordance with the guidelines.…”

mentioning

confidence: 99%

Emerging Graphitic Carbon Nitride-based Nanobiomaterials for Biological Applications

Deshmukh¹,

Pawar

Koli

2023

ACS Appl. Bio Mater.

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Graphitic carbon nitride (g-CN) based nanostructures are distinctive materials with unique compositional, structural, optical, and electronic properties with exceptional band structure, moderate surface area, and exceptional thermal and chemical stability. Because of these properties, g-CN based nanomaterials have shown promising applications and higher performance in the biological avenue. This review covers the stateof-the-art synthetic strategies used for the preparation of the materials, the basic structure, and a panorama of different optimization strategies leading to improved physicochemical properties responsible for the biological application. The following sections include the recent progress in the use of g-CN based nanobiomaterials for biosensors, bioimaging, photodynamic therapy, drug delivery, chemotherapy, and the antimicrobial segment. Furthermore, we have summarized the role and evaluation of biosafety and biocompatibility of the material. Finally, the unresolved issues, plausible challenges, current status, and future perspectives for the development and design of g-CN have been summarized and are expected to promote a clinical path for the medical sector and human well-being.

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“…The other strategy is the in silico ADMET prediction of different databases' drug-likeness of potential therapeutic agents (Sepay et al 2021 ). Among biologically active compounds, the Isatin derivatives (a class of Schiff bases) group has been gaining popularity among scientists due to their intensive and diverse medicinal applications, which include antiviral (Jarrahpour et al 2007 ), anti-inflammatory (Sharma et al 2016 ), antifungal (Chohan et al 2004 ), antibacterial (Guo 2019 ), anti-parasitic (Wang et al 2017 ), anti-TB (Xu et al 2017 ), anti-HIV (Bal et al 2005 ), anticancer (Sabet et al 2010 ; Khan et al 2022 ), anti-mycobacterial (Xu et al 2017 ), anticonvulsant (Verma et al 2004 ; Ilyas et al 2022 ), anti-hemolytic (Melo, et al 2016 ) and antioxidant activities (Andreani et al 2010 ). As isatin derivatives are Schiff bases that can be synthesized with a high output (yield) by simple condensation of carbonyl and amine compounds (Aslam et al 2013 ).…”

Section: Introductionmentioning

confidence: 99%

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

et al. 2022

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The world is now facing intolerable damage in all sectors of life because of the deadly COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The discovery and development of anti-SARS-CoV-2 drugs have become pragmatic in the time needed to fight against this pandemic. The non-structural protein 3 is essential for the replication of transcriptase complex (RTC) and may be regarded as a possible target against SARS-CoV-2. Here, we have used a comprehensive in silico technique to find potent drug molecules against the NSP3 receptor of SARS-CoV-2. Virtual screening of 150 Isatin derivatives taken from PubChem was performed based on their binding affinity estimated by docking simulations, resulting in the selection of 46 ligands having binding energy greater than −7.1 kcal/mol. Moreover, the molecular interactions of the nine best-docked ligands having a binding energy of ≥ −8.5 kcal/mol were analyzed. The molecular interactions showed that the three ligands (S5, S16, and S42) were stabilized by forming hydrogen bonds and other significant interactions. Molecular dynamic simulations were performed to mimic an in vitro protein-like aqueous environment and to check the stability of the best three ligands and NSP3 complexes in an aqueous environment. The binding energy of the S5, S16, and S42 systems obtained from the molecular mechanics Poisson–Boltzmann surface area also favor the system's stability. The MD and MM/PBSA results explore that S5, S16, and S42 are more stable and can be considered more potent drug candidates against COVID-19 disease. Supplementary Information The online version contains supplementary material available at 10.1007/s11696-022-02298-7.

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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

Cited by 19 publications

References 79 publications

Green electrochemical nanosensor platform design for mexiletine detection based on Citrus reticulata peel-mediated iron nanoparticles and quantum dots and investigation of the adsorption mechanism by the DFT-D3 method

Green electrochemical nanosensor platform design for mexiletine detection based on Citrus reticulata peel-mediated iron nanoparticles and quantum dots and investigation of the adsorption mechanism by the DFT-D3 method

Emerging Graphitic Carbon Nitride-based Nanobiomaterials for Biological Applications

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

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