Research Advances on the Protein-Protein Interactions and Development of Therapeutics

A special issue of BioMedInformatics (ISSN 2673-7426).

Deadline for manuscript submissions: closed (15 September 2022) | Viewed by 2984

Special Issue Editor

Department of Physiology, Kansas State University, Manhattan, KS 66506, USA
Interests: computational design of therapeutic peptides; protein-protein interaction by computer simulations

Special Issue Information

Dear Colleagues,

Several diseases are the result of aberrant protein–protein interactions involving endogenous or pathogen-derived proteins. A blockade of such undesirable interactions has proven clinical benefits and has been identified as a prime target for the drug design. Due to the flat and wide interface, some protein targets are certainly inappropriate for the development of small drug molecules; in addition, production of monoclonal antibodies against such protein molecules is expensive and challenging due to the short half-life of antibodies.  Hence, applying peptide molecules to block undesirable protein–protein interactions would be advantageous. In the modern proteomic era, protein structure can be predicted from amino acid sequence; this leads to the development of novel proteins with pre-determined structure and function.

BioMedInformatics is a peer-reviewed journal publishing articles in the field of applied sciences. In this Special Issue, we invite authors to submit their studies on protein–protein interaction and the development of therapeutics using various computational methodssuch as protein structure prediction, molecular docking, molecular modelling, molecular dynamics simulation, and free energy calculations. Research themes include treatments for cancer and neurological disorders, alternatives to overcome antibiotic resistance, and drugs to treat zoonotic infectious diseases.

Dr. Ravindra Thakkar
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. BioMedInformatics 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.

Keywords

  • molecular dynamics simulation of biomolecules
  • free energy calculation
  • molecular docking
  • binding assay for protein–protein interactions

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

17 pages, 2979 KiB  
Article
Protein Interaction Network for Identifying Vascular Response of Metformin (Oral Antidiabetic)
by Margarida Baptista, Margarida Lorigo and Elisa Cairrao
BioMedInformatics 2022, 2(2), 217-233; https://0-doi-org.brum.beds.ac.uk/10.3390/biomedinformatics2020014 - 23 Mar 2022
Cited by 3 | Viewed by 2583
Abstract
Metformin is the most used oral anti-diabetic drug in the world and consequently is commonly found in the aquatic environment. Some studies demonstrated that metformin may act as an endocrine-disrupting-chemical (EDC) in fish, although it does not have a classic EDC structure. In [...] Read more.
Metformin is the most used oral anti-diabetic drug in the world and consequently is commonly found in the aquatic environment. Some studies demonstrated that metformin may act as an endocrine-disrupting-chemical (EDC) in fish, although it does not have a classic EDC structure. In this sense, the aim of this work was to evaluate the potential disrupting effect of metformin in the cardiovascular system through in vitro, ex vivo, and in silico studies. For this purpose, human umbilical artery (HUA) and rat aorta artery (RAA) were used. The toxic concentrations of metformin were determined by a cytotoxicity assay and in silico simulations were performed to analyze the interactions of metformin with hormonal receptors. Our results show that metformin decreases viability of the smooth muscle cells. Moreover, metformin induces a vasorelaxant effect in rat aorta and human models by an endothelium-dependent and -independent pathways. Furthermore, docking simulations showed that metformin binds to androgen receptors (AR) and estrogen receptors (ERα and ERβ). In conclusion, the in silico assays suggested that metformin has the potential to be an endocrine disruptor, acting mainly on ERα. Further studies are needed to use metformin in pregnant women without impairing the cardiovascular health of the future generation. Full article
Show Figures

Graphical abstract

Back to TopTop