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Life
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Drug Discovery and Drug Design
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Drug Discovery and Drug Design

A special issue of Life (ISSN 2075-1729). This special issue belongs to the section "Pharmaceutical Science".

Deadline for manuscript submissions: closed (31 May 2023) | Viewed by 5881

Special Issue Editor

Dr. Trias Thireou

E-Mail Website
Guest Editor
Laboratory of Genetics, Department of Biotechnology, Agricultural University of Athens, 11855 Athens, Greece
Interests: drug design; computational drug discovery and repurposing; data analysis in genetics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The quest for the treatment and prevention of diseases started thousands of years ago, when humans turned to natural extracts to discover new drugs. Drug discovery advanced in the 20th century, when systematic pharmacological evaluations and synthetic organic chemistry came into play. Computer-aided drug design (CADD) emerged in the 1980s, owing to the revolution in molecular biology and information theory, combined with technological advances. Since then, progress made in all related fields of science and technology has fueled drug discovery and design, bringing up new ideas and challenges. Different computational approaches, such as machine learning, network analysis and data mining, make use of heterogeneous data to reveal disease mechanism, to identify new molecular targets with clinical applications, to improve multi-target drug design and to study drug mechanism of action. The chemical space of small molecules expands and biopharmaceuticals are used in practically all branches of medicine. Computational drug repurposing explores new indications of existing drugs, accelerating drug availability and promoting orphan diseases treatment. Last but not least, both bench-to-bedside and bedside-to-bench approaches are used to improve drug development, by translating experimental data to the clinic and converting clinical trial and real‐world data to knowledge.

In this Special Issue, we are inviting papers on various aspects of Drug Discovery and Drug Design, including resources, computational and translational methods, experimental evaluations and applications.

Dr. Trias Thireou
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. Life 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 2600 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
  • drug design
  • translational drug discovery
  • reverse translation
  • network pharmacology
  • drug repurposing

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Published Papers (2 papers)

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Research

17 pages, 2988 KiB  
Article
Preliminary In Vitro and In Vivo Insights of In Silico Candidate Repurposed Drugs for Alzheimer’s Disease
by Kyriaki Savva, Margarita Zachariou, Demos Kynigopoulos, Eleni Fella, Maria-Ioanna Vitali, Xeni Kosofidou, Michail Spyrou, Irene Sargiannidou, Elena Panayiotou, Nikolas Dietis and George M. Spyrou
Life 2023, 13(5), 1095; https://doi.org/10.3390/life13051095 - 27 Apr 2023
Cited by 2 | Viewed by 2716
Abstract
Alzheimer’s disease (AD) is a progressive neurodegenerative disease and is the most common type of dementia. Although a considerably large amount of money has been invested in drug development for AD, no disease modifying treatment has been detected so far. In our previous [...] Read more.
Alzheimer’s disease (AD) is a progressive neurodegenerative disease and is the most common type of dementia. Although a considerably large amount of money has been invested in drug development for AD, no disease modifying treatment has been detected so far. In our previous work, we developed a computational method to highlight stage-specific candidate repurposed drugs against AD. In this study, we tested the effect of the top 13 candidate repurposed drugs that we proposed in our previous work in a severity stage-specific manner using an in vitro BACE1 assay and the effect of a top-ranked drug from the list of our previous work, tetrabenazine (TBZ), in the 5XFAD as an AD mouse model. From our in vitro screening, we detected 2 compounds (clomiphene citrate and Pik-90) that showed statistically significant inhibition against the activity of the BACE1 enzyme. The administration of TBZ at the selected dose and therapeutic regimen in 5XFAD in male and female mice showed no significant effect in behavioral tests using the Y-maze and the ELISA immunoassay of Aβ40. To our knowledge, this is the first time the drug tetrabenazine has been tested in the 5XFAD mouse model of AD in a sex-stratified manner. Our results highlight 2 drugs (clomiphene citrate and Pik-90) from our previous computational work for further investigation. Full article
(This article belongs to the Special Issue Drug Discovery and Drug Design)
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17 pages, 26758 KiB  
Article
Synthetic Analogues of Gibbilimbol B Induce Bioenergetic Damage and Calcium Imbalance in Trypanosoma cruzi
by Maiara Amaral, Marina T. Varela, Ravi Kant, Myron Christodoulides, João Paulo S. Fernandes and Andre G. Tempone
Life 2023, 13(3), 663; https://doi.org/10.3390/life13030663 - 28 Feb 2023
Cited by 1 | Viewed by 2309
Abstract
Chagas disease is an endemic tropical disease caused by the protozoan Trypanosoma cruzi, which affects around 7 million people worldwide, mostly in development countries. The treatment relies on only two available drugs, with severe adverse effects and a limited efficacy. Therefore, the search [...] Read more.
Chagas disease is an endemic tropical disease caused by the protozoan Trypanosoma cruzi, which affects around 7 million people worldwide, mostly in development countries. The treatment relies on only two available drugs, with severe adverse effects and a limited efficacy. Therefore, the search for new therapies is a legitimate need. Within this context, our group reported the anti-Trypanosoma cruzi activity of gibbilimbol B, a natural alkylphenol isolated from the plant Piper malacophyllum. Two synthetic derivatives, LINS03018 (1) and LINS03024 (2), demonstrated a higher antiparasitic potency and were selected for mechanism of action investigations. Our studies revealed no alterations in the plasma membrane potential, but a rapid alkalinization of the acidocalcisomes. Nevertheless, compound 1 exhibit a pronounced effect in the bioenergetics metabolism, with a mitochondrial impairment and consequent decrease in ATP and reactive oxygen species (ROS) levels. Compound 2 only depolarized the mitochondrial membrane potential, with no interferences in the respiratory chain. Additionally, no macrophages response of nitric oxide (NO) was observed in both compounds. Noteworthy, simple structure modifications in these derivatives induced significant differences in their lethal effects. Thus, this work reinforces the importance of the mechanism of action investigations at the early phases of drug discovery and support further developments of the series. Full article
(This article belongs to the Special Issue Drug Discovery and Drug Design)
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