scholarly journals Fragment-centric topographic mapping method guides the understanding of ABCG2-inhibitor interactions

RSC Advances ◽  
2019 ◽  
Vol 9 (14) ◽  
pp. 7757-7766 ◽  
Author(s):  
Yao Wu ◽  
Xin-Ying Gao ◽  
Xin-Hui Chen ◽  
Shao-Long Zhang ◽  
Wen-Juan Wang ◽  
...  
Keyword(s):  
Mapping Method ◽  
Topographic Mapping ◽  
Ligand Interaction ◽  
Mapping Tool ◽  
Protein Ligand Interaction ◽  
Insight Into ◽  
Computational Strategy

Our study gains insight into the development of novel specific ABCG2 inhibitors, and develops a comprehensive computational strategy to understand protein ligand interaction with the help of AlphaSpace, a fragment-centric topographic mapping tool.

A mechanistic insight into protein-ligand interaction, folding, misfolding, aggregation and inhibition of protein aggregates: An overview

2018 ◽  
Vol 106 ◽  
pp. 1115-1129 ◽  
Author(s):  
Tajalli Ilm Chandel ◽  
Masihuz Zaman ◽  
Mohsin Vahid Khan ◽  
Maroof Ali ◽  
Gulam Rabbani ◽  
...  
Keyword(s):  
Protein Aggregates ◽  
Ligand Interaction ◽  
Mechanistic Insight ◽  
Protein Ligand Interaction ◽  
Insight Into

scholarly journals Flavonoids as Putative Epi-Modulators: Insight into Their Binding Mode with BRD4 Bromodomains Using Molecular Docking and Dynamics

Biomolecules ◽  
2018 ◽  
Vol 8 (3) ◽  
pp. 61 ◽  
Author(s):  
Fernando Prieto-Martínez ◽  
José Medina-Franco
Keyword(s):  
Kinase Inhibitors ◽  
Binding Mode ◽  
Binding Modes ◽  
Ligand Interaction ◽  
Bet Inhibitors ◽  
Protein Ligand Interaction ◽  
Brd4 Inhibition ◽  
Dynamics Simulations ◽  
Insight Into

Flavonoids are widely recognized as natural polydrugs, given their anti-inflammatory, antioxidant, sedative, and antineoplastic activities. Recently, different studies showed that flavonoids have the potential to inhibit bromodomain and extraterminal (BET) bromodomains. Previous reports suggested that flavonoids bind between the Z and A loops of the bromodomain (ZA channel) due to their orientation and interactions with P86, V87, L92, L94, and N140. Herein, a comprehensive characterization of the binding modes of fisetin and the biflavonoid, amentoflavone, is discussed. To this end, both compounds were docked with BET bromodomain 4 (BRD4) using four docking programs. The results were post-processed with protein–ligand interaction fingerprints. To gain further insight into the binding mode of the two natural products, the docking results were further analyzed with molecular dynamics simulations. The results showed that amentoflavone makes numerous contacts in the ZA channel, as previously described for flavonoids and kinase inhibitors. It was also found that amentoflavone can potentially make contacts with non-canonical residues for BET inhibition. Most of these contacts were not observed with fisetin. Based on these results, amentoflavone was experimentally tested for BRD4 inhibition, showing activity in the micromolar range. This work may serve as the basis for scaffold optimization and the further characterization of flavonoids as BET inhibitors.

scholarly journals Two Rules on the Protein-Ligand Interaction

2008 ◽  
Author(s):  
Xiaodong Pang ◽  
Linxiang Zhou ◽  
Lily Zhang ◽  
Lina Xu ◽  
Xinyi Zhang
Keyword(s):  
Ligand Interaction ◽  
Protein Ligand Interaction

scholarly journals Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional

2021 ◽  
Author(s):  
Lennart Gundelach ◽  
Christofer S Tautermann ◽  
Thomas Fox ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Discovery ◽  
Ligand Binding ◽  
Dft Calculations ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ligand Interaction ◽  
Exchange Correlation ◽  
Ligand Free ◽  
Protein Ligand Interaction ◽  
Binding Free Energies

The accurate prediction of protein-ligand binding free energies with tractable computational methods has the potential to revolutionize drug discovery. Modeling the protein-ligand interaction at a quantum mechanical level, instead of...

Structural bioinformatics used to predict the protein targets of remdesivir and flavones in SARS-CoV-2 infection

2021 ◽  
Vol 17 ◽  
Author(s):  
Avram Speranta ◽  
Laura Manoliu ◽  
Catalina Sogor ◽  
Maria Mernea ◽  
Corina Duda Seiman ◽  
...  
Keyword(s):  
Human Body ◽  
Specific Treatment ◽  
Structural Similarity ◽  
Web Tool ◽  
Ligand Interaction ◽  
Protein Targets ◽  
Synthetic Compounds ◽  
Associated Proteins ◽  
Functional Features ◽  
Protein Ligand Interaction

Background: During the current SARS-CoV-2 pandemic, the identification of effective antiviral drugs is crucial. Unfortunately, no specific treatment or vaccine is available to date. Objective: Here, we aimed to predict the interactions between SARS-CoV-2 proteins and protein targets from the human body for some flavone molecules (kaempferol, morin, pectolinarin, myricitrin, and herbacetin) in comparison to synthetic compounds (hydroxychloroquine, remdesivir, ribavirin, ritonavir, AMD-070, favipiravir). Methods: Using MOE software and advanced bioinformatics and cheminformatics portals, we conducted an extensive analysis based on various structural and functional features of compounds, such as their amphiphilic field, flexibility, and steric features. The structural similarity analysis of natural and synthetic compounds was performed using Tanimoto coefficients. The interactions of some compounds with SARS-CoV-2 3CLprotease or RNA-dependent RNA polymerase were described using 2D protein-ligand interaction diagrams based on known crystal structures. The potential targets of considered compounds were identified using the SwissTargetPrediction web tool. Results: Our results showed that remdesivir, pectolinarin, and ritonavir present a strong structural similarity which may be correlated to their similar biological activity. As common molecular targets of compounds in the human body, ritonavir, kaempferol, morin, and herbacetin can activate multidrug resistance-associated proteins, while remdesivir, ribavirin, and pectolinarin appear as ligands for adenosine receptors. Conclusion: Our evaluation recommends remdesivir, pectolinarin, and ritonavir as promising anti-SARS-CoV-2 agents.

Spiro-acridine inhibiting tyrosinase enzyme: Kinetic, protein-ligand interaction and molecular docking studies

2019 ◽  
Vol 122 ◽  
pp. 289-297 ◽  
Author(s):  
Thaís Meira Menezes ◽  
Sinara Mônica Vitalino de Almeida ◽  
Ricardo Olímpio de Moura ◽  
Gustavo Seabra ◽  
Maria do Carmo Alves de Lima ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Enzyme Kinetic ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Protein Ligand Interaction ◽  
Tyrosinase Enzyme

Protein–ligand interaction study of signal transducer smoothened protein with different drugs: molecular docking and QM/MM calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (84) ◽  
pp. 68829-68838 ◽  
Author(s):  
Hossein Farrokhpour ◽  
Vahid Pakatchian ◽  
Abdolreza Hajipour ◽  
Fatemeh Abyar ◽  
Alireza Najafi Chermahini ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antitumor Agent ◽  
Signal Transducer ◽  
Interaction Study ◽  
Ligand Interaction ◽  
Protein Ligand Interaction

A part of signal transducer smoothened (SMO) protein including antitumor agent LY2940680. The site of this antitumor was considered for the docking of 716 ligands.

scholarly journals WONKAandOOMMPPAA: analysis of protein–ligand interaction data to direct structure-based drug design

2017 ◽  
Vol 73 (3) ◽  
pp. 279-285
Author(s):  
Charlotte M. Deane ◽  
Ian D. Wall ◽  
Darren V. S. Green ◽  
Brian D. Marsden ◽  
Anthony R. Bradley
Keyword(s):  
Three Dimensional ◽  
Structural Data ◽  
Data Sets ◽  
Interaction Data ◽  
Activity Data ◽  
Ligand Interaction ◽  
Structure Based Drug Design ◽  
Web Based ◽  
Protein Ligand Interaction ◽  
Ligand Activity

In this work, two freely available web-based interactive computational tools that facilitate the analysis and interpretation of protein–ligand interaction data are described. Firstly,WONKA, which assists in uncovering interesting and unusual features (for example residue motions) within ensembles of protein–ligand structures and enables the facile sharing of observations between scientists. Secondly,OOMMPPAA, which incorporates protein–ligand activity data with protein–ligand structural data using three-dimensional matched molecular pairs.OOMMPPAAhighlights nuanced structure–activity relationships (SAR) and summarizes available protein–ligand activity data in the protein context. In this paper, the background that led to the development of both tools is described. Their implementation is outlined and their utility using in-house Structural Genomics Consortium (SGC) data sets and openly available data from the PDB and ChEMBL is described. Both tools are freely available to use and download at http://wonka.sgc.ox.ac.uk/WONKA/ and http://oommppaa.sgc.ox.ac.uk/OOMMPPAA/.

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