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Structural Bioinformatics: Molecular Regulation of Drug Design and Targeted Therapy in Human Health

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".

Deadline for manuscript submissions: closed (25 December 2023) | Viewed by 2318

Special Issue Editor

Special Issue Information

Dear Colleagues,

The integration of computers in the drug-discovery process is an established and essential aspect of modern drug development. The use of advanced computational techniques has significantly enhanced the efficiency and effectiveness of drug development by enabling the analysis of complex biological data, the simulations of drug interactions and the prediction of potential drug efficacy and mechanisms of action. In addition, the use of computer-aided drug design (CADD) methods has facilitated the discovery of new drug candidates by enabling the rational design of compounds with improved pharmacological properties, often considering the structural nature of the target and potential drug molecules. New revolutionizing tools continue to appear, such as AlphaFold and RosettaFold, opening new ways of addressing human health from a structural perspective.

This Special Issue will focus on the application of structural bioinformatics to human health, particularly through techniques that emphasize a molecular analysis of the problem. Examples include homology modelling, structure-based drug design and discovery, atomistic molecular dynamics simulations drug-target interactions and other in silico techniques that integrate the structural perspective of molecules and their potential targets in the drug-development process.

Dr. Sérgio F. Sousa
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.


  • homology modelling
  • SBVS
  • docking
  • CADD

Published Papers (1 paper)

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15 pages, 2315 KiB  
Molecular Modeling Unveils the Effective Interaction of B-RAF Inhibitors with Rare B-RAF Insertion Variants
by Maria Chiara Scaini, Luisa Piccin, Davide Bassani, Antonio Scapinello, Stefania Pellegrini, Cristina Poggiana, Cristina Catoni, Debora Tonello, Jacopo Pigozzo, Luigi Dall’Olmo, Antonio Rosato, Stefano Moro, Vanna Chiarion-Sileni and Chiara Menin
Int. J. Mol. Sci. 2023, 24(15), 12285; https://doi.org/10.3390/ijms241512285 - 31 Jul 2023
Cited by 2 | Viewed by 1892
The Food and Drug Administration (FDA) has approved MAPK inhibitors as a treatment for melanoma patients carrying a mutation in codon V600 of the BRAF gene exclusively. However, BRAF mutations outside the V600 codon may occur in a small percentage of melanomas. Although [...] Read more.
The Food and Drug Administration (FDA) has approved MAPK inhibitors as a treatment for melanoma patients carrying a mutation in codon V600 of the BRAF gene exclusively. However, BRAF mutations outside the V600 codon may occur in a small percentage of melanomas. Although these rare variants may cause B-RAF activation, their predictive response to B-RAF inhibitor treatments is still poorly understood. We exploited an integrated approach for mutation detection, tumor evolution tracking, and assessment of response to treatment in a metastatic melanoma patient carrying the rare p.T599dup B-RAF mutation. He was addressed to Dabrafenib/Trametinib targeted therapy, showing an initial dramatic response. In parallel, in-silico ligand-based homology modeling was set up and performed on this and an additional B-RAF rare variant (p.A598_T599insV) to unveil and justify the success of the B-RAF inhibitory activity of Dabrafenib, showing that it could adeptly bind both these variants in a similar manner to how it binds and inhibits the V600E mutant. These findings open up the possibility of broadening the spectrum of BRAF inhibitor-sensitive mutations beyond mutations at codon V600, suggesting that B-RAF V600 WT melanomas should undergo more specific investigations before ruling out the possibility of targeted therapy. Full article
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