Flutamide drug interaction studies on graphdiyne nanotube – A first-principles study

Nagarajan, V.; Chandiramouli, R.

doi:10.1016/j.comptc.2019.112590

Cited by 26 publications

(9 citation statements)

References 68 publications

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“…The adsorption energy upon interaction of formaldehyde with δ‐P infers the physisorption nature. Since the adsorption energy value is −1 eV, the weak adsorption energy leads to van der Waals type of adsorption . The adsorption energy ranges from −0.116 eV to −0.971 eV.…”

Section: Outcomes and Discussionmentioning

confidence: 99%

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Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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We investigated the electronic properties and the structural firmness of δ‐phosphorene nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a band gap of 0.363 eV. We used δ‐P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and δ‐P. The charge transfer analysis reveals that δ‐P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of δ‐P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with δ‐P. Thus, the result shows that δ‐P sheets can be used as a base substrate for formaldehyde vapors.

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Section: Outcomes and Discussionmentioning

confidence: 99%

“…Since the adsorption energy value is À 1 eV, the weak adsorption energy leads to van der Waals type of adsorption. [35][36][37] The adsorption energy ranges from À 0.116 eV to À 0.971 eV. Thus, the physisorption type of attraction is observed upon the adsorption of formaldehyde on δ-P.…”

Section: Formaldehyde Adsorption Behavior On δ-P Nanosheetmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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“…of the base component (SiNS) [54]. In addition, to confirm the dynamical-stability of SiNS, phonon-band-spectrum (P band ) is calculated and illustrated in Fig.…”

Section: Structural and Electronic Characteristics Of Silicane Nanosheet (Sins)mentioning

confidence: 99%

Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception

Bhuvaneswari

Nagarajan

Chandiramouli

2020

J Inorg Organomet Polym

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Silicane nanosheet (SiNS-hydrogenated version of silicene nanosheet) is employed as a base component in the current study to determine the presence of the halomethanes like fluoromethane, chloromethane, bromomethane, and iodomethane in the environment. The feasibility of the base component to sustain the physical modifications (upon the adsorption of the target vapors) is examined with the help of formation energy. In order to validate our suggestion of utilizing SiNS as a base component to detect halomethanes, electronic characteristics namely the band structure, electron density and projected density of states spectrum and surface assimilating features like the average energy gap variation, surface assimilation energy and Bader charge transfer are computed for pristine and halomethane adsorbed SiNS. The indispensable parameters estimated are compared, and the validity of our suggestion is confirmed in the current report.

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“…Finally, in the low pH regions similar to the cancer cells regions, the bond length between the GdNS and STB, RTB increased noticeably, which ensured the drug release in the low pH regions. Another anticancer drug, flutamide (FLU), which was reported to make weak physisorption on CNT, a study by V. Nagarajan et al revealed strong chemisorption of FLU drug with the graphdiyne nanotube (GdNT) [ 264 ]. In the most stable interaction, FLU was adsorbed by the GdNT with an adsorption energy of −18.31 kcal/mol and solvation energy of −29.59 kcal/mol along with a 56.49% reduction to the energy gap to 0.238 eV which lead to a charge transfer of 0.228e between the FLU and GdNT.…”

Section: Carbon-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

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Flutamide drug interaction studies on graphdiyne nanotube – A first-principles study

Cited by 26 publications

References 68 publications

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

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