Regulation of Protein Kinase Activities and Associated Protein Structure Prediction Applied to Drug Discovery

Dear Colleagues,

In this current era, the application of the regulation of protein kinase activities/functions and associated protein structure prediction to drug discovery constitutes an emerging topic of bioinformatics research. Human kinome contains different kinase enzymes which play major roles via the catalysis of protein phosphorylation. The dysregulation of kinases creates different types of human diseases such as various tissue-specific cancer, cardiovascular disease and neuro-degenerative diseases.

In addition, proteins are essential biomolecules that conduct a variety of functionalities in living organisms. The structure of a protein basically determines its capability to bind to other biomolecules, interact with other proteins, and perform specified biochemical reactions. Recent advances in experimental/computational approches have opened up new avenues for following up protein structure prediction and designing novel protein-based materials. Protein structure is also closely associated with protein expression and regulation. The dysregulation of protein expression can cause the uncontrolled cell growth and the development of tumors. In adition, alterations in protein expression and protein structure can also affect the response of cancer cells tochemotherapy and other related therapies. Since protein structure is closely associated with the development and progression of various diseases, abnormal protein structures can lead to a major loss of the protein function or increase in harmful function, promoting complex diseases in response (viz., Alzheimer's disease, Parkinson's disease, cystic fibrosis, neuro-degeneative diseases and sickle cell anaemia). 

This Special Issue aims to bring together the latest research in protein kinase functional study, protein structure prediction/design and protein–protein interaction analysis. Various interesting topics, inclouding protein–ligand interactions and drug design; protein engineering and design; and machine learning and deep learning in protein structure prediction/design have now emerged as topics for bioinformatics researchers and medical practitioners in the healthcare domain. Moreover, the application of structural biology and biochemical approaches to the study of protein–protein interactions and the development of the protein structure databases/sources are active areas of research.

The current Special Issue will cover a broad range of following topics related to protein structure and prediction. This includes, but is not limited to, these areas:

• Regulation and functions of protein kinase and phosphatases in human/drosophila genome;
• Major role of protein phosphorylation in the cell signaling and its applications to targeted therapy;
• Protein structure prediction and modelling;
• Structural bioinformatics;
• Structural biology techniques (viz., X-ray crystallography, NMR and cryo-EM);
• Protein protein interactions and signaling;
• Protein-ligand interactions and drug design;
• Protein engineering and design;
• Molecular docking and drug discovery;
• Computational methods for protein structure analysis/design;
• Machine learning and deep learning in protein structure prediction and design;
• Protein structure databases and resources;
• Multi-omics data integration and gene signature detection.

Dr. Saurav Mallik
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Kinases and Phosphatases is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• protein kinase
• protein phosphorylation
• protein structure prediction
• protein–protein interactions
• drug discovery
• machine learning
• biostatistics
• cancer detection