Exploring the effect of 5-Fluorouracil on conformation, stability and activity of lysozyme by combined approach of spectroscopic and theoretical studies

Millan, Sabera; Satish, Lakkoji; Bera, Krishnendu; Konar, Monidipa; Sahoo, Harekrushna

doi:10.1016/j.jphotobiol.2017.12.019

Cited by 34 publications

(8 citation statements)

References 39 publications

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“…This could be accounted for by the fact that in the solution phase, a large number of monomeric Zn( ii ) complexes get attached in the excited state through intermolecular hydrogen bonding and π⋯π stacking in D1 ; therefore the π → π* intra-ligand electron transition and conformational rigidity of the chromophore groups are accordingly much higher than that of the neutral dinuclear D2 . 51,52…”

Section: Resultsmentioning

confidence: 99%

Effect of O-substitution in imidazole based Zn(ii) dual fluorescent probes in the light of arsenate detection in potable water: a combined experimental and theoretical approach

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Effect of O-substitution in imidazole based Zn(ii) dual fluorescent probes in the light of arsenate detection in potable water: a combined experimental and theoretical approach

et al. 2022

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“…Time-resolved fluorescence spectra can also be used to differentiate between static or dynamic quenching for any protein–drug interaction. When the quenching is static, the lifetime of the fluorophore remains unchanged in the presence of the ligand, while for dynamic quenching, a change is observed. , On recording the spectra (Figure ), it was seen that the lifetime of Lyz (1.8 ns) remained the same even in the presence of different concentrations of Nos ( Table ). Thus, the reason for the quenching of Lyz in the presence of the drug can be attributed to a static type.…”

Section: Resultsmentioning

confidence: 97%

Deciphering the Binding Mechanism of Noscapine with Lysozyme: Biophysical and Chemoinformatic Approaches

Sood¹,

Kumar²,

Singh³

et al. 2019

ACS Omega

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Lysozyme is a well-characterized protein in terms of its structure, dynamics, and functions. It has thus emerged as a potential target to understand protein–drug interactions. The aim of our study is to gain a biophysical outlook on the interaction of lysozyme (Lyz), a well-known model protein, with Noscapine, a potent tubulin-binding anticancer drug. Noscapine (Nos) is effective against a wide range of cancer and shows low toxicity and few side effects. We report the underlying mechanism of complex formation between Nos and Lyz using spectroscopic and advanced computational avenues. The spectroscopic techniques, that is, absorption and steady-state and time-resolved fluorescence, proved that Lyz–Nos forms a complex, and the quenching mechanism was of the static type. The binding constant was in the order of 103 indicative of moderate binding, while the stoichiometry of the protein–drug complex was 1:1 at 298 K. The secondary structural analysis using CD and UV thermal denaturation further confirmed the conformational changes in the protein upon binding with Nos. Molecular dynamics simulation studies confirmed the stable binding with minimum deviations in RMSD. The above conclusions are significant to the development of the pharmacokinetics and pharmacodynamic properties of Nos, and its successful interaction with a versatile protein like Lyz will help in overcoming its previous limitations.

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“…The average RMSD values of the Piperine bound proteins as compared to only proteins are found to be less representing to their conformational stability. Both the simulations are attained equilibrium within 0.3 nm, which is also a measure of the systems’ stability during the simulation (Al-Shabib et al., 2018 , 2020 ; Millan et al., 2018 ).…”

Section: Resultsmentioning

confidence: 99%

In silicoinvestigation of spice molecules as potent inhibitor of SARS-CoV-2

Rout

Swain

Tripathy

2020

Journal of Biomolecular Structure and Dynamics

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The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a novel infectious disease that is in rapid growth. Several trials are going on worldwide to find a solution for this pandemic. The viral replication can be blocked by inhibiting the receptor-binding domain (RBD) of SARS-CoV-2 spike protein (SARS-CoV-2 RBD Spro) and the SARS-CoV-2 main protease (SARS-CoV-2 Mpro). The binding of potential small molecules to these proteins can inhibit the replication and transcription of the virus. The spice molecules that are used in our food have antiviral, antifungal and antimicrobial properties. As spice molecules are consumed in the diet, hence its antiviral properties against SARS-CoV-2 will benefit in a significant manner. Therefore, in this work, the molecular docking of 30 selected spice molecules (screened through ADME property) was performed to identify the potential inhibitors for the RBD Spro and Mpro of SARS-CoV-2. We have found that though all the molecules bind actively with the SARS-CoV-2 RBD Spro and Mpro, but Piperine has the highest binding affinity among the 30 screened molecules. Besides, the comparative study between Piperine and currently used drugs show that Piperine is more effective. The interaction of Piperine with RBD Spro and Mpro is further validated by the molecular dynamics (MD) simulation studies. The free energy landscape and binding free energy results also, support for the stable complex formation of Piperine with RBD Spro and Mpro. We anticipate immediate wet-lab experiments and clinical trials in support of this computational study that might help to inhibit the SARS-CoV-2 virus.

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Exploring the effect of 5-Fluorouracil on conformation, stability and activity of lysozyme by combined approach of spectroscopic and theoretical studies

Cited by 34 publications

References 39 publications

Effect of O-substitution in imidazole based Zn(ii) dual fluorescent probes in the light of arsenate detection in potable water: a combined experimental and theoretical approach

Effect of O-substitution in imidazole based Zn(ii) dual fluorescent probes in the light of arsenate detection in potable water: a combined experimental and theoretical approach

Deciphering the Binding Mechanism of Noscapine with Lysozyme: Biophysical and Chemoinformatic Approaches

In silicoinvestigation of spice molecules as potent inhibitor of SARS-CoV-2

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