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Special Issue "Receptor-Dependent QSAR Methods"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 31 July 2019

Special Issue Editors

Guest Editor
Prof. Mircea V. Diudea

Universitatea Babes-Bolyai din Cluj-Napoca, Department of Chemistry, Cluj Napoca, Romania
Website | E-Mail
Interests: QSAR; molecular graphs; molecular design; ligand–receptor interaction
Guest Editor
Dr. Claudiu N. Lungu

Universitatea Babes-Bolyai din Cluj-Napoca, Department of Chemistry, Cluj Napoca, Romania
E-Mail
Interests: QSAR; protein–protein interaction; drug design; bioactivity

Special Issue Information

Dear Colleagues,

The trend in actual QSAR methods evolved, in the last years, from pure statistical methods (using topological, quantum or functional molecular descriptors in providing a mathematical equation, linear or linearizable one, to account for a Quantitative Structure–Activity Relationship—methods independent of the receptor structure and/or independent of the ligands alignment vs. the receptor) to methods more sensitive to the chemical nature and 3D-structure of the receptor, methods called here “receptor-dependent QSAR methods”, where from the title of the proposed issue comes from. In this new view, interactions of ligands with the active site of a protein (i.e., receptor) are of particular interest. Considering QSAR to be only a step in the more complex activity of drug design, also protein primary structure, protein folding/spatial properties which ensure their specificity, the general molecular design and pharmacological properties of ligands will be considered in finding of bioactivity, the main goal in drug discovery. The keywords of interest are listed below.

Prof. Mircea V. Diudea
Dr. Claudiu N. Lungu
Guest Editors

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 papers will be 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. Molecules is an international peer-reviewed open access monthly 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 1800 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

  • QSAR
  • QSAR space
  • Drug design
  • Bioactivity
  • Ligand-receptor interaction
  • Protein folding
  • Protein-protein interaction
  • Molecular design (Quantum calculations)

Published Papers (1 paper)

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Research

Open AccessArticle Cube-Rhombellane Related Structures: A Drug Perspective
Molecules 2018, 23(10), 2533; https://doi.org/10.3390/molecules23102533
Received: 12 September 2018 / Revised: 1 October 2018 / Accepted: 2 October 2018 / Published: 4 October 2018
PDF Full-text (11751 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Rhombellanes represent a new class of structures, of which homeomorphs may be synthesized as real molecules. Cube-rhombellane is a double-shell structure, with vertices of degree 3 and 6, respectively. Several hypothetical structures/molecules were proposed and computed using molecular graph theory and coordination chemistry
[...] Read more.
Rhombellanes represent a new class of structures, of which homeomorphs may be synthesized as real molecules. Cube-rhombellane is a double-shell structure, with vertices of degree 3 and 6, respectively. Several hypothetical structures/molecules were proposed and computed using molecular graph theory and coordination chemistry principles. Some geometries were optimized at the B3LYP/6-31G (d, p) level of theory, followed by harmonic vibrational frequency analysis at the same level of theory, single point data were collected in view of molecular stability evaluation. Some of the bioactive functionalized structures were also proposed and explored by molecular mechanics (MM)-based conformational analysis, to check their internal mobility. Drug-like properties of the proposed molecular structures were compared with some existing nano-molecules (fullerenes, nanotubes). ADME and other physico-chemical characteristics were computed using commercial software. Substructures of the proposed molecules, useful in a future synthesis, were provided by retro combinatorial synthesis (RECAP). Computational results obtained are promising regarding ADME properties, drug-likeness and nano-properties. Full article
(This article belongs to the Special Issue Receptor-Dependent QSAR Methods)
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