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Processes
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Natural, Synthetic or Repurposed Anticancer and Antiviral Drugs to Treat...
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Natural, Synthetic or Repurposed Anticancer and Antiviral Drugs to Treat Challenging Diseases

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Pharmaceutical Processes".

Deadline for manuscript submissions: closed (28 February 2022) | Viewed by 4870

Special Issue Editor

Dr. Alina Bora

E-Mail Website
Guest Editor
Computational Chemistry, “Coriolan Dragulescu” Institute of Chemistry, Romanian Academy, 24 Mihai Viteazu Ave., 300223 Timisoara, Romania
Interests: computational chemistry; drug discovery; molecular simulation; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

With this Special Issue of Process, we aim to summarize the current trends in the repurposing, drug discovery and development field, while reporting new antiviral and anticancer drugs as promising candidates for the treatment of life-threatening diseases of public health interest, such as COVID-19 and various types of cancers, as well as new strategies and computational methods that can help us design and manufacture drugs in a more accurate, low-costs and highly efficient way, using natural to synthetic resources. COVID-19 and cancers, which continue to disrupt daily life, request more accurate and safe data, new effective vaccines and “savior” protocols, based on marketed antiviral or anticancer drugs, or using natural resources to support decisions for therapeutic options with reduced side-effects on human health.

In this regard, we cordially invite all researchers working in the field to submit original research papers, reviews and any other accepted types of articles to this Special Issue of Processes, reporting the most recent approaches on the design and development of new antiviral and anticancer drugs by employing various innovative and advanced computational methods and tools, new protocols, new targets, new chemical structures, new experimental data, etc. Submission of manuscripts describing the negative results as the final outcome of a robust working strategy is also encouraged.

Dr. Alina Bora
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. Processes 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 2400 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

  • drug discovery and development
  • drug repurposing
  • coronavirus disease
  • cancers
  • computational methods
  • natural resources
  • synthetic drugs
  • repurposed drugs
  • antiviral drugs
  • anticancer drugs

Published Papers (2 papers)

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Research

14 pages, 2102 KiB  
Article
In Silico Analysis Using SARS-CoV-2 Main Protease and a Set of Phytocompounds to Accelerate the Development of Therapeutic Components against COVID-19
by Sabeena Mustafa, Lamya A. Alomair and Mohamed Hussein
Processes 2022, 10(7), 1397; https://0-doi-org.brum.beds.ac.uk/10.3390/pr10071397 - 18 Jul 2022
Viewed by 1686
Abstract
SARS-CoV-2, the virus that caused the widespread COVID-19 pandemic, is homologous to SARS-CoV. It would be ideal to develop antivirals effective against SARS-CoV-2. In this study, we chose one therapeutic target known as the main protease (Mpro) of SARS-CoV-2. A crystal [...] Read more.
SARS-CoV-2, the virus that caused the widespread COVID-19 pandemic, is homologous to SARS-CoV. It would be ideal to develop antivirals effective against SARS-CoV-2. In this study, we chose one therapeutic target known as the main protease (Mpro) of SARS-CoV-2. A crystal structure (Id: 6LU7) from the protein data bank (PDB) was used to accomplish the screening and docking studies. A set of phytocompounds was used for the docking investigation. The nature of the interaction and the interacting residues indicated the molecular properties that are essential for significant affinity. Six compounds were selected, based on the docking as well as the MM-GBSA score. Pentagalloylglucose, Shephagenin, Isoacteoside, Isoquercitrin, Kappa-Carrageenan, and Dolabellin are the six compounds with the lowest binding energies (−12 to −8 kcal/mol) and show significant interactions with the target Mpro protein. The MMGBSA scores of these compounds are highly promising, and they should be investigated to determine their potential as Mpro inhibitors, beneficial for COVID-19 treatment. In this study, we highlight the crucial role of in silico technologies in the search for novel therapeutic components. Computational biology, combined with structural biology, makes drug discovery studies more rigorous and reliable, and it creates a scenario where researchers can use existing drug components to discover new roles as modulators or inhibitors for various therapeutic targets. This study demonstrated that computational analyses can yield promising findings in the search for potential drug components. This work demonstrated the significance of increasing in silico and wetlab research to generate improved structure-based medicines. Full article
(This article belongs to the Special Issue Natural, Synthetic or Repurposed Anticancer and Antiviral Drugs to Treat Challenging Diseases)
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20 pages, 3480 KiB  
Article
Green Process for the Synthesis of 3-Amino-2-methyl-quinazolin-4(3H)-one Synthones and Amides Thereof:DNA Photo-Disruptive and Molecular Docking Studies
by Chrysoula Mikra, Maria Bairaktari, Marina-Theodora Petridi, Anastasia Detsi and Konstantina C. Fylaktakidou
Processes 2022, 10(2), 384; https://0-doi-org.brum.beds.ac.uk/10.3390/pr10020384 - 17 Feb 2022
Cited by 5 | Viewed by 1944
Abstract
Eleven 3-amino-2-methyl-quinazolin-4(3H)-ones have been synthesized, in good to excellent yields, via their corresponding benzoxazinones using an efficient tandem microwave-assisted green process. Representative acetamides have been thermally derived from their functional free 3-amino group, whereas for the synthesis of various arylamides, a [...] Read more.
Eleven 3-amino-2-methyl-quinazolin-4(3H)-ones have been synthesized, in good to excellent yields, via their corresponding benzoxazinones using an efficient tandem microwave-assisted green process. Representative acetamides have been thermally derived from their functional free 3-amino group, whereas for the synthesis of various arylamides, a novel green microwave-assisted protocol has been developed, which involved the attack of hydrazides on benzoxazinones. Eight out of the eleven 3-amino-2-methyl-quinazolin-4(3H)-ones were found photo-active towards plasmid DNA under UVB, and four under UVA irradiation. Amongst all acetamides, only the 6-nitro derivative retained activity both under UVB and UVA irradiation, whereas the 6-bromo-substituted one was active only under UVB. 3-arylamido-6-bromo derivatives exhibited dramatically decreased photo-activity; however, all 3-arylamido-6-nitro compounds developed extraordinary activity, even at concentrations as low as 1μM, which was enhanced compared to their parent 3-amino-2-methyl-6-nitro-quinazolinone. Molecular docking studies were indicative of satisfactory binding to DNA and correlated to the presented photo-activity. Since quinazolinones are known “privileged” pharmacophores for anticancer and antimicrobial activities, the present study gives information on turning “on” and “off” photosensitization on various derivatives which are often used as synthones for drug development, when chromophores and auxochromes are incorporated or being functionalized. Thus, certain compounds may lead to the development of novel photo-chemo or photodynamic therapeutics. Full article
(This article belongs to the Special Issue Natural, Synthetic or Repurposed Anticancer and Antiviral Drugs to Treat Challenging Diseases)
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