Molecular interaction of tea catechin with bovine β-lactoglobulin: A spectroscopic and in silico studies

Al‐Shabib, Nasser Abdulatif; Khan, Javed Masood; Malik, A. R.; Rehman, Tabish; Alajmi, Mohamed F.; Husain, Fohad Mabood; Hisamuddin, Malik; Altwaijry, Nojood

doi:10.1016/j.jsps.2020.01.002

Cited by 65 publications

(35 citation statements)

References 49 publications

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“…For the interaction of HP with BLG, the K q value is from 9.884 × 10 12 to 45.642 × 10 12 M –1 s –1 at pH 7.4 and from 30.881 × 10 12 to 33.688 × 10 12 M –1 s –1 at pH 6.2. Given that the maximal K q value of dynamic quenching constant is just 2.0 × 10 10 M –1 s –1 , 14 , 28 , 30 the K q value of the interaction of HP with BLG suggests that the dominant mechanism of fluorescence quenching is static rather than dynamic. 14 , 28 , 30 Namely, the fluorescence quenching is mainly caused by the formation of the HP-BLG complex instead of dynamic collision.…”

Section: Resultsmentioning

confidence: 99%

“…Given that the maximal K q value of dynamic quenching constant is just 2.0 × 10 10 M –1 s –1 , 14 , 28 , 30 the K q value of the interaction of HP with BLG suggests that the dominant mechanism of fluorescence quenching is static rather than dynamic. 14 , 28 , 30 Namely, the fluorescence quenching is mainly caused by the formation of the HP-BLG complex instead of dynamic collision. For the interaction of PPIX with BLG, the K q value is from 10.572 × 10 12 to 61.885 × 10 12 M –1 s –1 at pH 7.4 and from 27.641 × 10 12 to 53.654 × 10 12 M –1 s –1 at pH 6.2, which is also much higher than the maximal dynamic quenching constant.…”

Section: Resultsmentioning

confidence: 99%

“… 11 The secondary structure of BLG consists of nine antiparallel β-strands (strands A–I) and one α-helix, in which strands A–H fold up into a flattened β-barrel with seven connection loops labeled as AB, BC, CD, DE, EF, FG, and GH, respectively. 12 − 14 BLG belongs to the lipocalin protein superfamily and usually contains three main regions for interacting with hydrophobic ligands, including the central hydrophobic cavity of the β-barrel, the surface hydrophobic pocket in a groove between the α-helix and the β-barrel, and the external surface near the bottom of the β-barrel. 12 − 14 Many studies have proven the excellent abilities of BLG in binding and transporting a great variety of amphiphilic and hydrophobic agents or drugs.…”

Section: Introductionmentioning

confidence: 99%

“… 12 − 14 BLG belongs to the lipocalin protein superfamily and usually contains three main regions for interacting with hydrophobic ligands, including the central hydrophobic cavity of the β-barrel, the surface hydrophobic pocket in a groove between the α-helix and the β-barrel, and the external surface near the bottom of the β-barrel. 12 − 14 Many studies have proven the excellent abilities of BLG in binding and transporting a great variety of amphiphilic and hydrophobic agents or drugs. 15 − 18 Moreover, among the binding regions of BLG, the accessibility of the central hydrophobic cavity of the β-barrel is dependent on pH values.…”

Section: Introductionmentioning

confidence: 99%

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Spectroscopic and Theoretical Investigation of β-Lactoglobulin Interactions with Hematoporphyrin and Protoporphyrin IX

et al. 2021

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Hematoporphyrin (HP) and protoporphyrin IX (PPIX) are useful porphyrin photosensitizers with significant application values in photodynamic therapy. Currently, many strategies have been developed to improve their clinical performance, such as incorporating them with nanoparticle (NP) carriers. In this work, we studied the possibility of using β-lactoglobulin (BLG) as a potential NP carrier due to their hydrophobic affinity, pH sensitivity, and low cost of extraction and preservation. The interaction mechanisms of BLG with HP and PPIX were investigated using spectroscopic techniques and molecular docking methods. The molecular docking results agree well with the experimental results, which demonstrate that the formations of HP-BLG and PPIX-BLG complexes are endothermic processes and the main acting force is hydrophobic force. Furthermore, the opening–closure states of EF loop have a great influence on the HP-BLG complex formation, where the central hydrophobic cavity of β-barrel is available for HP binding at pH 7.4 but not available at pH 6.2. However, the formation of the PPIX-BLG complex is less dependent on the states of the EF loop, and the binding sites of PPIX are both located on the external surface of BLG under both pH 7.4 and 6.2 conditions. All of our results would provide new insight into the mechanisms of noncovalent interactions between BLG and HP/PPIX. It is believed that this work indicated the potential application values of BLG in designing pH-sensitive carriers for the delivery of HP and PPIX, as well as other poorly soluble drugs.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Spectroscopic and Theoretical Investigation of β-Lactoglobulin Interactions with Hematoporphyrin and Protoporphyrin IX

et al. 2021

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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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Agitation does not induce fibrillation in reduced hen egg‐white lysozyme at physiological temperature and pH

Malik

Khan

Alhomida

et al. 2023

J of Molecular Recognition

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Several proteins and peptides tend to form an amyloid fibril, causing a range of unrelated diseases, from neurodegenerative to certain types of cancer. In the native state, these proteins are folded and soluble. However, these proteins acquired β‐sheet amyloid fibril due to unfolding and aggregation. The conversion mechanism from well‐folded soluble into amorphous or amyloid fibril is not well understood yet. Here, we induced unfolding and aggregation of hen egg‐white lysozyme (HEWL) by reducing agent dithiothreitol and applied mechanical sheering force by constant shaking (1000 rpm) on the thermostat for 7 days. Our turbidity results showed that reduced HEWL rapidly formed aggregates, and a plateau was attained in nearly 5 h of incubation in both shaking and non‐shaking conditions. The turbidity was lower in the shaking condition than in the non‐shaking condition. The thioflavin T binding and transmission electron micrographs showed that reduced HEWL formed amorphous aggregates in both conditions. Far‐UV circular dichroism results showed that reduced HEWL lost nearly all alpha‐helical structure, and β‐sheet secondary structure was not formed in both conditions. All the spectroscopic and microscopic results showed that reduced HEWL formed amorphous aggregates under both conditions.

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Molecular interaction of tea catechin with bovine β-lactoglobulin: A spectroscopic and in silico studies

Cited by 65 publications

References 49 publications

Spectroscopic and Theoretical Investigation of β-Lactoglobulin Interactions with Hematoporphyrin and Protoporphyrin IX

Spectroscopic and Theoretical Investigation of β-Lactoglobulin Interactions with Hematoporphyrin and Protoporphyrin IX

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

Agitation does not induce fibrillation in reduced hen egg‐white lysozyme at physiological temperature and pH

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