Interaction of anticancer drug pinostrobin with lysozyme: a biophysical and molecular docking approach

Zaman, Masihuz; Safdari, Hadiseh; Khan, Asra Nasir; Zakariya, Syed Mohammad; Nusrat, Saima; Chandel, Tajalli Ilm; Khan, Rizwan Hasan

doi:10.1080/07391102.2018.1547661

Cited by 25 publications

(9 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Analyzing the spectral curves under different conditions, the formation of a complex between the biomacromolecule and the drug can be decoded, as well as give insight into the consequential structural changes induced. In the case of lysozyme, the main aromatic amino acid residues that are responsible for the absorption peak at 280 nm are tyrosine, phenylalanine, and tryptophan, with tryptophan being the major contributor in the spectra [ 14 ]. Figure 2 A shows the spectral curves of pure lysozyme and different systems of protein-ligand with increasing concentrations of BTS.…”

Section: Resultsmentioning

confidence: 99%

“…The effectiveness of drugs, most of their cellular signaling, and cellular metabolic pathways depend on their union. Due to this, there has been a large amount of research studies to figure out the union interactions between protein and drug [ 14 ]. Therefore, the studies focused on obtaining information on how protein-drug interactions work are vital due to their enormous potential application.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Unraveling the Compositional and Molecular Features Involved in Lysozyme-Benzothiazole Derivative Interactions

et al. 2021

View full text Add to dashboard Cite

In this work we present a computational analysis together with experimental studies, focusing on the interaction between a benzothiazole (BTS) and lysozyme. Results obtained from isothermal titration calorimetry, UV-vis, and fluorescence were contrasted and complemented with molecular docking and machine learning techniques. The free energy values obtained both experimentally and theoretically showed excellent similarity. Calorimetry, UV-vis, and 3D/2D-lig-plot analysis revealed that the most relevant interactions between BTS and lysozyme are based on a predominance of aromatic, hydrophobic Van der Waals interactions, mainly aromatic edge-to-face (T-shaped) π-π stacking interactions between the benzene ring belonging to the 2-(methylthio)-benzothiazole moiety of BTS and the aromatic amino acid residue TRP108 of the lysozyme receptor. Next, conventional hydrogen bonding interactions contribute to the stability of the BTS-lysozyme coupling complex. In addition, mechanistic approaches performed using elastic network models revealed that the BTS ligand theoretically induces propagation of allosteric signals, suggesting non-physiological conformational flexing in large blocks of lysozyme affecting α-helices. Likewise, the BTS ligand interacts directly with allosteric residues, inducing perturbations in the conformational dynamics expressed as a moderate conformational softening in the α-helices H1, H2, and their corresponding β-loop in the lysozyme receptor, in contrast to the unbound state of lysozyme.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Unraveling the Compositional and Molecular Features Involved in Lysozyme-Benzothiazole Derivative Interactions

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Rhamnetin has the potential to treat oxidative myocardial disease [35]. Pinostrobin may serve as a novel agent for lipid management, cancer treatment, and Parkinson's disease neuroprotection [36][37][38]. Pinocembrin is effective in treating ischemic stroke, and it also shows excellent neuroprotective potential [39].…”

Section: Discussionmentioning

confidence: 99%

Analysis of Bioactive Components in the Fruit, Roots, and Leaves of Alpinia oxyphylla by UPLC-MS/MS

Wang

2021

Evidence-Based Complementary and Alternative Medicine

View full text Add to dashboard Cite

Alpinia oxyphylla (A. oxyphylla) fruit has long been used in traditional Chinese medicine. In our study, the bioactive components of its roots, fruit, and leaves were investigated, and their potential medical value was predicted. The root, fruit, and leaf samples were analyzed using a UPLC-MS/MS system. The mass spectrometry outcomes were annotated by MULTIAQUANT. The “compound-disease targets” were used to construct a pharmacology network. A total of 293, 277, and 251 components were identified in the roots, fruit, and leaves, respectively. The fruit of A. oxyphylla had a higher abundance of flavonols. The roots of A. oxyphylla were enriched in flavonols and phenolic acids. The leaves of A. oxyphylla exhibited high contents of flavonols, phenolic acids, and tannins. Furthermore, network pharmacology analysis showed that flavonoids are the most important effectors in the fruit of A. oxyphylla and phenolic acids are the most important effectors in the roots and leaves. Moreover, the results suggested that the tissues of A. oxyphylla might play a role in the regulation of disease-related genes. The whole plant of A. oxyphylla is rich in natural drug components, and each tissue has high medicinal value. Therefore, comprehensive utilization of A. oxyphylla can greatly improve its economic value.

show abstract

“…All parameters are set by default except for special instructions. The Autodock Molecular Docking software (version 2.5) was used to validate the network pharmacology screening results by docking the active compound and the positive drug celecoxib with the receptor protein molecule [30]. The results were visualized by PyMOL software, and the hydrogen bonds and their binding sites were observed and analyzed.…”

Section: Molecular Docking Verificationmentioning

confidence: 99%

Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

2020

Mol Divers

View full text Add to dashboard Cite

Piperine is the main active component of Piper longum L., which is also the main component of anti-sciatica Mongolian medicine Naru Sanwei pill. It has many pharmacological activities such as anti-inflammatory and immune regulation. This paper aims to preliminarily explore the potential mechanism of piperine in the treatment of sciatica through network pharmacology and molecular docking. TCMSP, ETCM database and literature mining were used to collect the active compounds of Piper longum L. Swiss TargetPrediction and SuperPred server were used to find the targets of compounds. At the same time, CTD database was used to collect the targets of sciatica. Then the above targets were compared and analyzed to select the targets of anti-sciatica in Piper longum L. The Go (gene ontology) annotation and KEGG pathway of the targets were enriched and analyzed by Metascape database platform. The molecular docking between the effective components and the targets was verified by Autodock. After that, the sciatica model of rats was established and treated with piperine. The expression level of inflammatory factors and proteins in the serum and tissues of rat sciatic nerve were detected by ELISA and Western blot. HE staining and immunohistochemistry were carried out on the sciatica tissues of rats. The results showed that Piper longum L. can regulate the development of sciatica and affect the expressions of PPARG and NF-kB1 through its active ingredient piperine, and there is endogenous interaction between PPARG and NF-kB1.Jiu-wang Yu and Hong-wei Yuan have contributed equally to this work.

show abstract

Interaction of anticancer drug pinostrobin with lysozyme: a biophysical and molecular docking approach

Cited by 25 publications

References 14 publications

Unraveling the Compositional and Molecular Features Involved in Lysozyme-Benzothiazole Derivative Interactions

Unraveling the Compositional and Molecular Features Involved in Lysozyme-Benzothiazole Derivative Interactions

Analysis of Bioactive Components in the Fruit, Roots, and Leaves of Alpinia oxyphylla by UPLC-MS/MS

Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

Contact Info

Product

Resources

About