An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

Kumar, Ajay; Kumari, Kamlesh; Singh, Prashant; Jain, Pallavi; Kumar, Durgesh; Singh, Prashant

doi:10.1002/poc.4287

Cited by 17 publications

(19 citation statements)

References 34 publications

(29 reference statements)

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“…In BSA, the presence of 20 μM concentration of TND was able to gain most of its helical content; however, the presence of 40 μM concentration of TND was able to gain more helical content than preceding concentrations in HSA. The overall increase in α‐helical of BSA/HSA in presence of TND reveals a more folded secondary structure of proteins 49 . Similar results were obtained by Rabbani et al, where an increase in the α‐helical content of HSA was seen in its interaction with the muscle relaxant drug eperisone hydrochloride from 48 to 59% 10 .…”

Section: Resultssupporting

confidence: 85%

“…The overall increase in α-helical of BSA/HSA in presence of TND reveals a more folded secondary structure of proteins. 49 Similar results were obtained by Rabbani et al, where an increase in the α-helical content of HSA was seen in its interaction with the muscle relaxant drug eperisone hydrochloride from 48 to 59%. 10 These results suggest that the binding of TND with BSA and HSA is due to the dense conformation over the polypeptide backbone and the hydrophobic voids get hidden, which disrupts its microstructure.…”

Section: Circular Dichroism (Cd)supporting

confidence: 86%

“…Thus, synchronous spectra provide specific information about the comparative impact of Tyr and Trp residues by fixing λ at 15 nm and 60 nm, respectively 48 . Figures 6 and 7 show the synchronous fluorescence spectra of BSA/HSA in presence of a different concentration of TND, respectively, at 298.15 K. The change in the fluorescence intensity at Δλ = 60 nm is greater as compared to the fluorescence intensity change at Δ λ = 15 nm suggesting that the intrinsic fluorescence in both cases is mostly contributed by Trp residues 49 . It was noticed that the fluorescence intensity of Tyr and Trp residues decreased with increasing concentration of TND (Figure 8).…”

Section: Resultsmentioning

confidence: 99%

“…41,47 suggesting that the intrinsic fluorescence in both cases is mostly contributed by Trp residues. 49 It was noticed that the fluorescence intensity of Tyr and Trp residues decreased with increasing concentration of TND (Figure 8). However, a relatively less intense effect was observed for Tyr residue.…”

Section: Fluorescence Spectroscopymentioning

confidence: 93%

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A biophysical approach to study the impact of muscle relaxant drug tizanidine on stability and activity of serum albumins

Patel¹,

Singh

Sharma

et al. 2023

J of Molecular Recognition

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The binding affinity of a drug with carrier proteins plays a major role in the distribution and administration of the drug within the body. Tizanidine (TND) is a muscle relaxant having antispasmodic and antispastic effects. Herein, we have studied the effect of tizanidine on serum albumins by spectroscopic techniques, such as absorption spectroscopic analysis, steady, state fluorescence, synchronous fluorescence, circular dichroism, and molecular docking. The binding constant and number of binding sites of TND with serum proteins were determined by means of fluorescence data. The thermodynamic parameters, like Gibbs' free energy (ΔG), enthalpy change (ΔH), and entropy change (ΔS), revealed that the complex formation is spontaneous, exothermic, and entropy driven. Further, synchronous spectroscopy revealed the involvement of Trp (amino acid) responsible for quenching of intensity in fluorescence in serum albumins in presence of TND. Circular dichroism results suggest that more folded secondary structure of proteins. In BSA the presence of 20 μM concentration of TND was able to gain most of its helical content. Similarly, in HSA the presence of 40 μM concentration of TND has been able to gain more helical content. Molecular docking and molecular dynamic simulation further confirm the binding of TND with serum albumins, thus validating our experimental results.

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Section: Resultssupporting

confidence: 85%

Section: Circular Dichroism (Cd)supporting

confidence: 86%

Section: Resultsmentioning

confidence: 99%

Section: Fluorescence Spectroscopymentioning

confidence: 93%

See 2 more Smart Citations

A biophysical approach to study the impact of muscle relaxant drug tizanidine on stability and activity of serum albumins

Patel¹,

Singh

Sharma

et al. 2023

J of Molecular Recognition

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“…Even, ILs can be used as a potential antiviral agent against the main protease of SARS-CoV-2. Further, impact of ILs on the acyclovir/ganciclovir against the Mpro of nCoV is studied using molecules docking [ 30 , 32 ].…”

Section: Introductionmentioning

confidence: 99%

In silico study of remdesivir with and without ionic liquids having different cations using DFT calculations and molecular docking

Kumari

Kumar

Singh

et al. 2022

Journal of the Indian Chemical Society

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The new coronavirus is trying the kill the humanity with its infectious nature and its first infection was reported in 2019; named as COVID-19. Health-care systems are using repurposing drugs to cure the patients from this infection. Remdesivir found to have good potential against the infection and is being extensively used during the 1st and 2nd wave of COVID-19. Therefore, in the present work, authors have studied the interaction of remdesivir with different ionic liquids with change in cations using density functional theory calculation in gaseous and water. Based on the DFT calculations, it was found that remdesivir interacts with different ionic liquids effectively based on the energy; further, the change in free energy for Remdesivir-[Bet-ester][Lev] was found to be satisfactory as −3223.5758 and −3223.6533 hartree per particle in default and water respectively but more than Remdesivir-[Chol][Lev]. Further, the potential of remdesivir with and without ionic liquids against the main protease of SARS-CoV-2 was investigated using molecular docking. Results revealed that Remdesivir-[Chol][Lev] and Remdesivir-[Chol-ester][Lev] have shown the promising results with binding energy of −129.64 kcal/mol and −125.44 kcal/mol respectively. It is important to mention that changing the cations in ionic liquid play an important role in the docking. It is also observed that the ionic liquid having sodium as cation then the binding energy against Mpro of CoV is poor and even less than the remdesivir alone.

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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine

Yadav

Sewariya

Chandra

et al. 2023

J of Physical Organic Chem

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Noscapine has anti-cancerous properties as it ceases cell division at metaphase stage. It is popular for it's anti-antitussive properties. Various derivatives of noscapine have significant potential to act as a anticancerous ability than the parent molecule. As noscapine has low toxicity, high bioactivity and good availability, it is being explored extensively. Poor solubility of noscapine has somewhat restricted the use of noscapine. Therefore, authors aim to study the nature of noscapine in different solvents using computational methods or theoretically. Density functional theory (DFT) calculations and time-dependent density functional theory (TD-DFT) calculations were performed to explore the electronic structure, infrared spectrum, nuclear magnetic resonance spectrum and ultraviolet-visible spectrum of noscapine. In dimethyl sulfoxide (DMSO), noscapine had a minimum or least free energy of À8.99 Â 10 5 kcal/ mol and a maximum dipole moment of 4.183 debye (D), followed by 2.942 D in chloroform. Physiochemical descriptors indicated that noscapine would interact with other molecules when DMSO or chloroform are taken as a solvent, as its polarizability and acidic character is more in DMSO and chloroform. The ability of noscapine to consume free radicles is also predicted to increase in DMSO. A red shift was observed when noscapine was taken in polar solvents as the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was reduced. The authors also performed linear regression analysis on infrared and carbon-13 nuclear magnetic resonance ( 13 C-NMR) spectra obtained from computational and experimental methods to check the correlation in their results.

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An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

Cited by 17 publications

References 34 publications

A biophysical approach to study the impact of muscle relaxant drug tizanidine on stability and activity of serum albumins

A biophysical approach to study the impact of muscle relaxant drug tizanidine on stability and activity of serum albumins

In silico study of remdesivir with and without ionic liquids having different cations using DFT calculations and molecular docking

An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine

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