scholarly journals Protein–Ligand Interaction Energy-Based Entropy Calculations: Fundamental Challenges For Flexible Systems

2018 ◽  
Vol 122 (32) ◽  
pp. 7821-7827 ◽  
Author(s):  
Gergely Kohut ◽  
Adam Liwo ◽  
Szilvia Bősze ◽  
Tamás Beke-Somfai ◽  
Sergey A. Samsonov
Keyword(s):  
Interaction Energy ◽  
Flexible Systems ◽  
Ligand Interaction ◽  
Protein Ligand Interaction

scholarly journals Computational design of novel cyclic urea as HIV-1 protease inhibitor

2007 ◽  
Vol 5 (4) ◽  
pp. 1064-1072 ◽  
Author(s):  
Manga Vijjulatha ◽  
S. Kanth
Keyword(s):  
Biological Activity ◽  
Interaction Energy ◽  
Model Equation ◽  
Computational Design ◽  
Docking Studies ◽  
Computational Techniques ◽  
Ligand Interaction ◽  
Protein Ligand Interaction ◽  
Adme Properties ◽  
Hiv 1

AbstractA series of novel cyclic urea molecules 5,6-dihydroxy-1,3-diazepane-2,4,7-trione as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies, calculating their ADME (Absorption, Distribution, Metabolism, and Excretion) properties and protein ligand interaction energy. These novel molecules were designed by substituting the P 1/P′ 1 positions (4th and 7th position of 1, 3-diazepan-2-one) with double bonded oxygens. This reduces the molecular weight and increases the bioavailability, indicating better ADME properties. The docking studies showed good binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/K i ) of known inhibitors and their protein ligand interaction energy. The synthetic studies are in progress.

scholarly journals On the polarization of ligands by proteins

2020 ◽  
Vol 22 (21) ◽  
pp. 12044-12057
Author(s):  
Soohaeng Yoo Willow ◽  
Bing Xie ◽  
Jason Lawrence ◽  
Robert S. Eisenberg ◽  
David D. L. Minh
Keyword(s):  
Interaction Energy ◽  
Total Protein ◽  
Ligand Interaction ◽  
Polarization Energy ◽  
Core Set ◽  
Protein Ligand Interaction

The ligand polarization energy is evaluated for 286 crystallographic complexes from the PDBBind Core Set. It is found to be a substantial and variable highly fraction of the total protein–ligand interaction energy.

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...

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.

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.

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