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Biology
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Potential Drug Discovery and Development
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Potential Drug Discovery and Development

A special issue of Biology (ISSN 2079-7737).

Deadline for manuscript submissions: closed (15 September 2021) | Viewed by 12081

Special Issue Editor

Dr. Francesco Balestri

E-Mail Website
Guest Editor
1. Biochemistry Unit, Department of Biology, University of Pisa, 56123 Pisa, Italy
2. Interdepartmental Research Center Nutrafood “Nutraceuticals and Food for Health”, University of Pisa, 56124 Pisa, Italy
Interests: enzyme kinetics; protein purification; enzyme modulatiom; drug discovery; metabolite extraction
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Drug discovery and development require a lengthy and exhausting screening of compounds potentially acting as modulators of a therapeutic target. This Special Issue will include reviews and research articles on the topic "Potential Drug Discovery and Development", focusing on proteins/enzymes as therapeutic targets, which could be involved in the onset and development of a specific human diesease or infection. Reviews included in this Special Issue will present the state of the art of in vitro and/or in silico high-efficency drug screening methods used to identify chemicals or natural compounds capable of effectively interacting with a therapeutic target in order to develop a drug suitable for clinical trials. Research articles will describe new strategies used in drug discovery, design and synthesis of new chemical entities, or identification of new natural compounds, reporting also the characterizaton of their action on purified protein/enzyme targets and/or in whole cells and animal models. The potential action of multitarget modulators for the treatment of complex diseases will also be of interest. Please, send me an abstract prior to submission to make sure that your work falls within the scope of this Special Issue.

Dr. Francesco Balestri
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. Biology 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 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

  • Therapeutic target
  • protein modulation
  • enzyme inhibition
  • in vitro screening
  • in silico screening
  • synthetic and natural drugs

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Published Papers (3 papers)

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Research

21 pages, 3620 KiB  
Article
Computer-Aided Design for Identifying Anticancer Targets in Genome-Scale Metabolic Models of Colon Cancer
by Chao-Ting Cheng, Tsun-Yu Wang, Pei-Rong Chen, Wu-Hsiung Wu, Jin-Mei Lai, Peter Mu-Hsin Chang, Yi-Ren Hong, Chi-Ying F. Huang and Feng-Sheng Wang
Biology 2021, 10(11), 1115; https://doi.org/10.3390/biology10111115 - 29 Oct 2021
Cited by 6 | Viewed by 2595
Abstract
The efficient discovery of anticancer targets with minimal side effects is a major challenge in drug discovery and development. Early prediction of side effects is key for reducing development costs, increasing drug efficacy, and increasing drug safety. This study developed a fuzzy optimization [...] Read more.
The efficient discovery of anticancer targets with minimal side effects is a major challenge in drug discovery and development. Early prediction of side effects is key for reducing development costs, increasing drug efficacy, and increasing drug safety. This study developed a fuzzy optimization framework for Identifying AntiCancer Targets (IACT) using constraint-based models. Four objectives were established to evaluate the mortality of treated cancer cells and to minimize side effects causing toxicity-induced tumorigenesis on normal cells and smaller metabolic perturbations. Fuzzy set theory was applied to evaluate potential side effects and investigate the magnitude of metabolic deviations in perturbed cells compared with their normal counterparts. The framework was applied to identify not only gene regulator targets but also metabolite- and reaction-centric targets. A nested hybrid differential evolution algorithm with a hierarchical fitness function was applied to solve multilevel IACT problems. The results show that the combination of a carbon metabolism target and any one-target gene that participates in the sphingolipid, glycerophospholipid, nucleotide, cholesterol biosynthesis, or pentose phosphate pathways is more effective for treatment than one-target inhibition is. A clinical antimetabolite drug 5-fluorouracil (5-FU) has been used to inhibit synthesis of deoxythymidine-5′-triphosphate for treatment of colorectal cancer. The computational results reveal that a two-target combination of 5-FU and a folate supplement can improve cell viability, reduce metabolic deviation, and reduce side effects of normal cells. Full article
(This article belongs to the Special Issue Potential Drug Discovery and Development)
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22 pages, 3521 KiB  
Article
Efficacy and Safety of Filgrastim and Its Biosimilars to Prevent Febrile Neutropenia in Cancer Patients: A Prospective Study and Meta-Analysis
by Shruti Rastogi, Vivekananda Kalaiselvan, Sher Ali, Ajaz Ahmad, Sameer Ahmad Guru and Maryam Sarwat
Biology 2021, 10(10), 1069; https://doi.org/10.3390/biology10101069 - 19 Oct 2021
Cited by 8 | Viewed by 5133
Abstract
Background: The aim of this review and meta-analysis was to identify, assess, meta-analyze and summarize the comparative effectiveness and safety of filgrastim in head-to-head trials with placebo/no treatment, pegfilgrastim (and biosimilar filgrastim to update advances in the field. Methods: The preferred [...] Read more.
Background: The aim of this review and meta-analysis was to identify, assess, meta-analyze and summarize the comparative effectiveness and safety of filgrastim in head-to-head trials with placebo/no treatment, pegfilgrastim (and biosimilar filgrastim to update advances in the field. Methods: The preferred reporting items for systematic reviews and meta-analyses PRISMA statement were applied, and a random-effect model was used. Primary endpoints were the rate and duration of grade 3 or 4 neutropenia, and an incidence rate of febrile neutropenia. Secondary endpoints were time to absolute neutrophil count ANC recovery, depth of ANC nadir (lowest ANC), neutropenia-related hospitalization and other neutropenia-related complications. For filgrastim versus biosimilar filgrastim comparison, the primary efficacy endpoint was the mean difference in duration of severe neutropenia DSN. Results: A total of 56 studies were considered that included data from 13,058 cancer patients. The risk of febrile neutropenia in filgrastim versus placebo/no treatment was not statistically different. The risk ratio for febrile neutropenia was 0.58, a 42% reduction in favor of filgrastim. The most reported adverse event with FIL was bone pain. For pegfilgrastim versus filgrastim, no statistically significant difference was noted. The risk ratio was 0.90 (95% CI 0.67 to 1.12). The overall difference in duration of severe neutropenia between filgrastim and biosimilar filgrastim was not statistically significant. The risk ratio was 1.03 (95% CI 0.93 to 1.13). Conclusions: Filgrastim was effective and safe in reducing febrile neutropenia and related complications, compared to placebo/no treatment. No notable differences were found between pegfilgrastim and filgrastim in terms of efficacy and safety. However, a similar efficacy profile was observed with FIL and its biosimilars. Full article
(This article belongs to the Special Issue Potential Drug Discovery and Development)
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27 pages, 52825 KiB  
Article
In Silico Prediction of the Phosphorylation of NS3 as an Essential Mechanism for Dengue Virus Replication and the Antiviral Activity of Quercetin
by Lamya Alomair, Fahad Almsned, Aman Ullah and Mohsin S. Jafri
Biology 2021, 10(10), 1067; https://doi.org/10.3390/biology10101067 - 19 Oct 2021
Cited by 7 | Viewed by 3366
Abstract
Dengue virus infection is a global health problem for which there have been challenges to obtaining a cure. Current vaccines and anti-viral drugs can only be narrowly applied in ongoing clinical trials. We employed computational methods based on structure-function relationships between human host [...] Read more.
Dengue virus infection is a global health problem for which there have been challenges to obtaining a cure. Current vaccines and anti-viral drugs can only be narrowly applied in ongoing clinical trials. We employed computational methods based on structure-function relationships between human host kinases and viral nonstructural protein 3 (NS3) to understand viral replication inhibitors’ therapeutic effect. Phosphorylation at each of the two most evolutionarily conserved sites of NS3, serine 137 and threonine 189, compared to the unphosphorylated state were studied with molecular dynamics and docking simulations. The simulations suggested that phosphorylation at serine 137 caused a more remarkable structural change than phosphorylation at threonine 189, specifically located at amino acid residues 49–95. Docking studies supported the idea that phosphorylation at serine 137 increased the binding affinity between NS3 and nonstructural Protein 5 (NS5), whereas phosphorylation at threonine 189 decreased it. The interaction between NS3 and NS5 is essential for viral replication. Docking studies with the antiviral plant flavonoid Quercetin with NS3 indicated that Quercetin physically occluded the serine 137 phosphorylation site. Taken together, these findings suggested a specific site and mechanism by which Quercetin inhibits dengue and possible other flaviviruses. Full article
(This article belongs to the Special Issue Potential Drug Discovery and Development)
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