p-Sulfonatocalixarene versus p-thiasulfonatocalixarene: encapsulation of tenofovir disoproxil fumarate and implications to ESI-MS, HPLC, NMR, DFT and anti-MRSA activities

Jarange, Asmita B.; Patil, Sanhita; Malkhede, Dipalee D.; Deodhar, Shreya M.; Nandre, Vinod S.; Athare, Sulakshana V.; Kodam, Kisan M.; Gejji, Shridhar P.

doi:10.1007/s10847-020-01022-w

Cited by 12 publications

(8 citation statements)

References 71 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The prepared SBZ–TSC4X inclusion complex was analysed using electrospray ionization mass spectroscopy (ESI-MS). 39 The characteristic peak observed at m / z 1214.13 corresponds to the molecular ion [SBZ–TSC4X + H] + and that at m / z 1236.19 corresponds to the molecular ion [SBZ–TSC4X + Na] + (Table S6 and Fig. S10, ESI†).…”

Section: Resultsmentioning

confidence: 99%

A combined experimental and theoretical study on p-sulfonatothiacalix[4]arene encapsulated sulisobenzone

et al. 2023

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

A combined experimental and theoretical study on p-sulfonatothiacalix[4]arene encapsulated sulisobenzone

et al. 2023

View full text Add to dashboard Cite

show abstract

“…Alternatively, the Onsager computational model is cost effective and requires less computational effort, provided that the vital position is obtained with the help of molecular docking technique or classical molecular dynamics. The Onsager model does not provide result as accurately as IPCM or PCM models, but it offers an economical substitute when IPCM or PCM are not possible for PPIs or large protein molecular system [24]. It works well with basis sets such as 6-311G(d,p), aug-cc-pVTZ etc.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Ramkumaar et al [23] have investigated tenofovir by using density functional theory (DFT) technique and found the maximum value of absorption as 286.67 nm. Patil et al [24] have reported molecular docking and quantum chemical study of natural bioflavonoid resveratrol and its analogy as a potential inhibitor for COVID-19. Jarange et al [25] have performed experimental as well as DFT investigation of tenofovir disoproxil fumarate with p-sulfonato-calix [4] arene and p-sulfanatothiacalix [4] arene macrocycles.…”

Section: Introductionmentioning

confidence: 99%

Computational study of some potential inhibitors of COVID‐19: A DFT analysis

2022

View full text Add to dashboard Cite

Background: There is an urgent demand of drug or therapy to control the COVID-19. Until July 22, 2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million. Several countries have given emergency permission for use of repurposed drugs for the treatment of COVID-19 patients. This report presents a computational analysis on repurposing drugs-tenofovir, bepotastine, epirubicin, epoprostenol, tirazavirin, aprepitant and valrubicin, which can be potential inhibitors of the COVID-19. Method: Density functional theory (DFT) technique is applied for computation of these repurposed drug. For geometry optimization, functional B3LYP/6-311G (d, p) is selected within DFT framework. Results: DFT based descriptors -highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, molecular hardness, softness, electronegativity, electrophilicity index, nucleophilicity index and dipole moment of these species are computed. IR and Raman activities are also analysed and studied. The result shows that the HOMO-LUMO gap of these species varies from 1.061 eV to 5.327 eV. Compound aprepitant with a HOMO-LUMO gap of 1.419 eV shows the maximum intensity of IR (786.176 km mol -1 ) and Raman spectra (15036.702 a.u.). Conclusion: Some potential inhibitors of COVID-19 are studied by using DFT technique. This study shows that epirubicin is the most reactive compound whereas tenofovir is found to be the most stable. Further analysis and clinical trials of these compounds will provide more insight.

show abstract

“…A definite concentration of Ce (IV), then mixed well with definite concentration of amino acid and quickly transferred to the absorbance cell. The progress of reaction was followed by quantification of Ce (IV) at various time intervals (λ max =360nm) by using a visible spectrophotometer (systronic 105) [20]. Kinetic studies were done in the medium of sulphuric acid under the conditions of the pseudo first order at 298 to 318 K with excess of DLthreonine in Ce (IV).…”

Section: Kinetic Measurementsmentioning

confidence: 99%

Kinetic and Mechanism of Uncatalytic Oxidation of Dl-Threonine by Cerium (Iv) in Aqueous Acid Medium

Sahu¹,

Ghosh²

2021

IRJPAC

View full text Add to dashboard Cite

Kinetic of uncatalyzed oxidation of DL-Threonine has been studied by Ce (IV) in acidic medium has been investigatigated by spectrophotometer technique. The rate of reaction determined at three different temperatures ranging from 298 K to 318 K at the interval of 10 K. The reaction has been found to be a first order reaction in presence or in absence of KCl, CTAB, and SDS. The rate constant, decreases with increasing the concentration of [HSO4-] and [H+] ion. The various thermodynamic parameters were calculated at 298 K, 308 K and 318 K. The proposed mechanism and results is discussed.

show abstract

p-Sulfonatocalixarene versus p-thiasulfonatocalixarene: encapsulation of tenofovir disoproxil fumarate and implications to ESI-MS, HPLC, NMR, DFT and anti-MRSA activities

Cited by 12 publications

References 71 publications

A combined experimental and theoretical study on p-sulfonatothiacalix[4]arene encapsulated sulisobenzone

A combined experimental and theoretical study on p-sulfonatothiacalix[4]arene encapsulated sulisobenzone

Computational study of some potential inhibitors of COVID‐19: A DFT analysis

Kinetic and Mechanism of Uncatalytic Oxidation of Dl-Threonine by Cerium (Iv) in Aqueous Acid Medium

Contact Info

Product

Resources

About