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QSAR and QSPR: Recent Developments and Applications IV

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

Deadline for manuscript submissions: 31 October 2024 | Viewed by 1126

Special Issue Editors


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Guest Editor
Chemical Engineering and Food Technology Cluster, Singapore Institute of Technology, Singapore City, Singapore
Interests: computational chemistry and material sciences; heterogeneous catalytic reactions and surface sciences; green chemistry and processes; process safety; QSAR analysis of biological activity
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Rudjer Bošković Institute, NMR Centre, Zagreb, Croatia
Interests: QSAR; QSPR; modelling in chemistry and molecular biophysics; development of molecular descriptors; model selection methods; model validation algorithms; classification modelling; antioxidant activity modelling; cheminformatics; bioinformatics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

QSAR modeling is an integral part of rational drug design (RDD). In addition to the prediction of biological activities, QSAR models help to identify the parameters responsible for the biological response that is essential for lead compound optimization. In addition, recent developments in molecular docking have been successful at providing information such as the relative orientation of drug molecules binding to their targeted receptor and leading to the optimization of the lead compound to achieve more potent and selective analogs. Despite the successful application of QSAR to predict biological activities, few QSAR studies have reported on the biological activities of metal complexes, probably due to the lack of specific metal ligand parameters. Recently, the successful use of density functional theory (DFT) and/or machine learning to calculate chemical descriptors of metal complexes has opened up a new era for QSAR studies on metal complexes. This Special Issue of Molecules will consider submissions related to the QSAR of biological activities. For example, the prediction of biological activities of metal complexes or molecular entities may be carried out using physicochemical, steric, topological, and ab initio quantum chemical, pharmacophore mapping, and molecular docking descriptors.

Dr. Kok Hwa Lim
Dr. Bono Lučić
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 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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • ab initio
  • semi-empirical quantum chemical methods
  • topological
  • physicochemical
  • electronic descriptors
  • metal complexes
  • pharmacophore mapping
  • molecular docking
  • lead compound optimization

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Published Papers (1 paper)

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Research

27 pages, 21609 KiB  
Article
Quantitative Structure–Activity Relationship in the Series of 5-Ethyluridine, N2-Guanine, and 6-Oxopurine Derivatives with Pronounced Anti-Herpetic Activity
by Veronika Khairullina and Yuliya Martynova
Molecules 2023, 28(23), 7715; https://doi.org/10.3390/molecules28237715 - 22 Nov 2023
Viewed by 761
Abstract
A quantitative analysis of the relationship between the structure and inhibitory activity against the herpes simplex virus thymidine kinase (HSV-TK) was performed for the series of 5-ethyluridine, N2-guanine, and 6-oxopurines derivatives with pronounced anti-herpetic activity (IC50 = 0.09 ÷ 160,000 μmol/L) using [...] Read more.
A quantitative analysis of the relationship between the structure and inhibitory activity against the herpes simplex virus thymidine kinase (HSV-TK) was performed for the series of 5-ethyluridine, N2-guanine, and 6-oxopurines derivatives with pronounced anti-herpetic activity (IC50 = 0.09 ÷ 160,000 μmol/L) using the GUSAR 2019 software. On the basis of the MNA and QNA descriptors and whole-molecule descriptors using the self-consistent regression, 12 statistically significant consensus models for predicting numerical pIC50 values were constructed. These models demonstrated high predictive accuracy for the training and test sets. Molecular fragments of HSV-1 and HSV-2 TK inhibitors that enhance or diminish the anti-herpetic activity are considered. Virtual screening of the ChEMBL database using the developed QSAR models revealed 42 new effective HSV-1 and HSV-2 TK inhibitors. These compounds are promising for further research. The obtained data open up new opportunities for developing novel effective inhibitors of TK. Full article
(This article belongs to the Special Issue QSAR and QSPR: Recent Developments and Applications IV)
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