Special Issue "Application of 2D and 3D-QSAR Models in Drug Design"

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 31 December 2023 | Viewed by 591

Special Issue Editor

Instituto de Química y Bioquímica, Universidad de Valparaíso, Valparaíso, Chile
Interests: 2D-QSAR; 3D-QSAR; Hansch analysis; Free–Wilson; structure–activity relationships; CoMFA; CoMSIA; drug design; molecular docking; molecular dynamics; medicinal chemistry; heterocycles, benzimidazole; organic synthesis; cancer
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Special Issue Information

Dear Colleagues,

Quantitative structure–activity relationship (QSAR) studies enable the correlation of the experimental biological activity of a series of molecules with their physicochemical properties. This allows for a) understanding the structure–activity relationship, and b) predicting the biological activity of new molecules before their synthesis. Therefore, QSAR studies make efficient the design and synthesis of new drugs. Another great advantage of QSAR studies is their versatility, as it is not necessary to know the structure of the target where the molecules act in order to formulate the equation.

We invite the scientific community to publish their work on the design and synthesis of new bioactive molecules in this Special Issue. All works that have direct or indirect applications of QSAR are welcome, such as:

- Formulation of retrospective QSAR studies that discover the pharmacophore of a family of compounds.
- QSAR studies that enable the systematization of the structure–activity relationship of new compounds or databases obtained from the literature.
- Studies that propose the creation of classical Hansch equations, Free–Wilson equations, combined equations, and 3D-QSAR studies such as CoMFA and CoMSIA.
- Works that propose new methodologies or the use of new descriptors.
- Works that employ the integrated use of QSAR techniques, docking, and molecular dynamics for the design of new drugs.
- General design of new bioactive molecules using QSAR equations and prediction of the biological activity value of the compounds, plus a retrosynthesis approach to assess their synthetic feasibility.

Dr. Jaime Mella Raipan
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. Pharmaceuticals 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 2900 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.


  • 2D-QSAR
  • 3D-QSAR
  • Hansch analysis
  • Free–Wilson
  • structure-activity relationships
  • CoMFA
  • CoMSIA
  • drug design
  • molecular docking
  • molecular dynamics.

Published Papers (1 paper)

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16 pages, 1774 KiB  
QSAR Studies, Synthesis, and Biological Evaluation of New Pyrimido-Isoquinolin-Quinone Derivatives against Methicillin-Resistant Staphylococcus aureus
Pharmaceuticals 2023, 16(11), 1621; https://doi.org/10.3390/ph16111621 - 17 Nov 2023
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According to the WHO, antimicrobial resistance is among the top 10 threats to global health. Due to increased resistance rates, an increase in the mortality and morbidity of patients has been observed, with projections of more than 10 million deaths associated with infections [...] Read more.
According to the WHO, antimicrobial resistance is among the top 10 threats to global health. Due to increased resistance rates, an increase in the mortality and morbidity of patients has been observed, with projections of more than 10 million deaths associated with infections caused by antibacterial resistant microorganisms. Our research group has developed a new family of pyrimido-isoquinolin-quinones showing antibacterial activities against multidrug-resistant Staphylococcus aureus. We have developed 3D-QSAR CoMFA and CoMSIA studies (r2 = 0.938; 0.895), from which 13 new derivatives were designed and synthesized. The compounds were tested in antibacterial assays against methicillin-resistant Staphylococcus aureus and other bacterial pathogens. There were 12 synthesized compounds active against Gram-positive pathogens in concentrations ranging from 2 to 32 µg/mL. The antibacterial activity of the derivatives is explained by the steric, electronic, and hydrogen-bond acceptor properties of the compounds. Full article
(This article belongs to the Special Issue Application of 2D and 3D-QSAR Models in Drug Design)
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