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Molecules
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Applications of Computational Chemistry Methods in Viral Diseases Research
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Applications of Computational Chemistry Methods in Viral Diseases Research

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

Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 2595

Special Issue Editors

Prof. Dr. Osvaldo Andrade Santos-Filho

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Guest Editor
Center of Health Sciences, Laboratory of Molecular Modeling and Computational Structural Biology, Federal University of Rio de Janeiro, IPPN, Av. Carlos Chagas Filho 373, Bloco H, Rio de Janeiro 21941-599, Brazil
Interests: molecular modeling; computational and medicinal chemistry; molecular simulations; structural biology
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Teodorico C. Ramalho

E-Mail Website1 Website2
Guest Editor
Department of Chemistry, Federal University of Lavras, P.O. Box 3037, Lavras 37200-000, MG, Brazil
Interests: computational and medicinal chemistry; nanotechnology; solid state spectroscopy with biological and environmental interest
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Computational chemistry has achieved maturity and, nowadays, is one of the central scientific fields in the pharmaceutical industry. It is crucial for planning the early stages of drug design projects, such as designing more efficient and economic synthetic routes for chemical administration, the screening of huge databases, as well as proposing hypotheses for the probable mechanisms of action of drugs in biological systems. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data science, computational molecular simulations through classical mechanics and quantum mechanics, cheminformatics, applied mathematics, and biostatistics. This Special Issue of Molecules is dedicated to the application of these methods in medicinal computational chemistry, and we invite our fellow scientists to submit original papers or reviews that will enrich the state of the art in this field.

We look forward to your contribution.

Prof. Dr. Osvaldo Andrade Santos-Filho
Prof. Dr. Teodorico C. Ramalho
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

  • computer-aided drug design
  • molecular simulations
  • data mining
  • computational structure-based drug design
  • artificial intelligence
  • computational enzymology
  • biostatistics
  • QSAR modeling

Published Papers (1 paper)

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Research

14 pages, 3214 KiB  
Article
Drug Reprofiling to Identify Potential HIV-1 Protease Inhibitors
by Sunday N. Okafor, Abigail Meyer, Jay Gadsden, Fadi Ahmed, Lilian Guzmán, Hashim Ahmed, José A. Fernández Romero and Pavimol Angsantikul
Molecules 2023, 28(17), 6330; https://doi.org/10.3390/molecules28176330 - 30 Aug 2023
Cited by 1 | Viewed by 1218
Abstract
The use of protease inhibitors in human immunodeficiency virus type 1 (HIV-1) treatment is limited by adverse effects, including metabolic complications. To address these challenges, efforts are underway in the pursuit of more potent and less toxic HIV-1 protease inhibitors. Repurposing existing drugs [...] Read more.
The use of protease inhibitors in human immunodeficiency virus type 1 (HIV-1) treatment is limited by adverse effects, including metabolic complications. To address these challenges, efforts are underway in the pursuit of more potent and less toxic HIV-1 protease inhibitors. Repurposing existing drugs offers a promising avenue to expedite the drug discovery process, saving both time and costs compared to conventional de novo drug development. This study screened FDA-approved and investigational drugs in the DrugBank database for their potential as HIV-1 protease inhibitors. Molecular docking studies and cell-based assays, including anti-HIV-1 in vitro assays and XTT cell viability tests, were conducted to evaluate their efficacy. The study findings revealed that CBR003PS, an antibiotic currently in clinical use, and CBR013PS, an investigational drug for treating endometriosis and uterine fibroids, exhibited significant binding affinity to the HIV-1 protease with high stability. Their EC50 values, measured at 100% cell viability, were 9.4 nM and 36.6 nM, respectively. Furthermore, cell-based assays demonstrated that these two compounds showed promising results, with therapeutic indexes higher than 32. In summary, based on their favorable therapeutic indexes, CBR003PS and CBR013PS show potential for repurposing as HIV-1 protease inhibitors. Full article
(This article belongs to the Special Issue Applications of Computational Chemistry Methods in Viral Diseases Research)
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