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

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

doi:10.1080/16583655.2021.2021789

Cited by 14 publications

(6 citation statements)

References 102 publications

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“…Shakerazadeh, reported the adsorption energies in the range of −2.2–24.5 Kcal/mol for Fu drug on B36 nanosheet [38] . Also, Rafigue and co‐workers reported adsorption energies of −0.45, −0.86 and −1.17 eV which confirms successful delivery of carvedilol using phosphorene to the target cells [40] . Employing the dispersion corrected M06‐2X functional Ravaei et al ., reported the adsorption energies of −1.7 and 2.58 eV for the delivery of isoniazid drug using the Al‐doped MgO nanocage [41] .…”

Section: Resultsmentioning

confidence: 94%

“…[38] Also, Rafigue and co-workers reported adsorption energies of À 0.45, À 0.86 and À 1.17 eV which confirms successful delivery of carvedilol using phosphorene to the target cells. [40] Employing the dispersion corrected M06-2X functional Ravaei et al, reported the adsorption energies of À 1.7 and 2.58 eV for the delivery of isoniazid drug using the Aldoped MgO nanocage. [41] This is in line with the reported Eads for alendronate on C 12 N 12 and C 12 P 12 nanocages and indicates excellent interaction and delivery of alendronate drug molecule.…”

Section: Comparative Studies Of Adsorption Energiesmentioning

confidence: 99%

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Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

et al. 2023

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The utilization of nanomaterials as efficient delivery systems to specific metabolic sites is essential for harnessing the utmost therapeutic potency of drugs leading to a tremendous quest in the design of efficient drug delivery systems. In this present study, appropriate level of quantum chemical calculation by applying DFT/ωB97XD/6‐311G+ (d, p) method was utilized to investigate the effectiveness of C12N12, and C12P12 nanocages as delivery systems for alendronate drug. The properties of an ideal nano‐delivery system with regards to potential constraints during fabrication are being considered. The highest adsorption energy in C12N12 was observed in interaction site CN_CH −7.355 eV while interaction site CP_CH was observed with the highest Eads −3.518 eV for C12P12. These interaction sites in studied nanocages are suitable for the delivery of alendronate to target site. Our results for energy gap show that studied nanocages are good for the delivery of alendronate drug. The natural bond orbital analysis confirms nanocages and various interactions to be stable. Non‐covalent interaction and quantum theory of atoms in molecules were used to probe the effectiveness of the nanomaterials as delivery materials and confirms strong interaction between drug alendronate and nanocages.

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Section: Resultsmentioning

confidence: 94%

Section: Comparative Studies Of Adsorption Energiesmentioning

confidence: 99%

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

et al. 2023

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“…Molecular thermodynamics parameters are important concept that reveal important information about the behavior and interactions of biomarkers in biological systems. Understanding these factors allows researchers to build and optimize biomarkers for specific uses such as illness detection or treatment [63] . Thermodynamic factors in biological systems are critical in determining the stability and behavior of biomolecules, including biomarkers.…”

Section: Resultsmentioning

confidence: 99%

“…Understanding these factors allows researchers to build and optimize biomarkers for specific uses such as illness detection or treatment. [63] Thermodynamic factors in biological systems are critical in determining the stability and behavior of biomolecules, including biomarkers. Biomarkers are molecules that indicate a specific biological state or condition, such as disease, and can be utilized for disease diagnosis or monitoring.…”

Section: Molecular Thermodynamicsmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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“…Hardness and softness are the other factors that govern the biological activity of the drug. Highest value of hardness and lowest value of softness for pyrazinamide indicated its lower effectiveness towards biological targets, 50 whereas softness was found to be the highest for Manganese thus leading to more effectiveness towards the target. Infact, all the complexes showed enhanced activity than pyrazinamide on basis of their hardness and softness values.…”

Section: Discussionmentioning

confidence: 97%

Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach

Khan,

Maha,

Riaz

et al. 2023

J Comput Chem

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Pyrazinamide, an antituberculosis but documented toxic drug, is subjected to computational investigation along with the metal complexes via a DFT approach to predict the structure–activity and structure‐toxicity relationship. 6‐31G(d,p) basis set was used for Zn, Ni, Mn, Fe, and Co, while the SDD basis set was applied to Cu, Cr, Cd, and Hg. Several reactivity parameters and charge distribution were calculated and the reactivity profile was estimated. The complexes were found to be soft and polarizable which could be responsible for their binding with bacterial targets to inhibit their growth. In contrast, pyrazinamide which is found to be hard among all is susceptible to being toxic. Moreover, the electronegative nature of the complexes can endow them with a better antibacterial effect. Since metal complexes have been found to be less toxic and more biologically interactive by computational methods, they can be employed as potent drugs for the cure of tuberculosis.

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

Cited by 14 publications

References 102 publications

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach

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

Cited by 14 publications

References 102 publications

Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach

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Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule