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In Silico Methods Applied in Drug and Pesticide Discovery, 2nd Edition

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

Deadline for manuscript submissions: 31 December 2024 | Viewed by 593

Special Issue Editors


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Guest Editor
Coriolan Dragulescu Institute of Chemistry of the Romanian Academy, 24 M. Viteazu Avenue, 300223 Timisoara, Romania
Interests: theoretical chemistry; molecular modeling; homology modeling; molecular docking; ligand- and structure-based pharmacophores; virtual screening; conformational analyses; QSAR studies; medicinal chemistry; agrochemicals
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Guest Editor
Coriolan Dragulescu Institute of Chemistry of the Romanian Academy, 24 M. Viteazu Avenue, 300223 Timisoara, Romania
Interests: molecular modeling; ligand-based design; agrochemicals; chemometrics; environmental chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Nowadays, there is a successful large-scale application of computational techniques (in silico methods) in the area of drug discovery, while a smaller involvement of these techniques has been noted in the field of agrochemistry. In silico methods are especially applied in the early stages of the research process, when basic studies aim to decipher the biology associated with the desired pharmacological/agrochemical response, prioritizing drug/pesticide targets, and identifying or optimizing new active chemical entities. The great advantages of computational methods consist of rapidity and cost-effectiveness compared with in vitro/vivo tests.

Dr. Ana Borota
Dr. Simona Funar-Timofei
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

  • molecular modeling of small and complex molecules/macromolecules
  • homology modeling
  • molecular docking
  • virtual screening
  • ADME-tox
  • ligand- and structure-based pharmacophore modeling
  • QSAR/QSPR models
  • drug/pesticide design

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Published Papers (1 paper)

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Research

21 pages, 3862 KiB  
Article
Identification and Evaluation of Olive Phenolics in the Context of Amine Oxidase Enzyme Inhibition and Depression: In Silico Modelling and In Vitro Validation
by Tom C. Karagiannis, Katherine Ververis, Julia J. Liang, Eleni Pitsillou, Siyao Liu, Sarah M. Bresnehan, Vivian Xu, Stevano J. Wijoyo, Xiaofei Duan, Ken Ng, Andrew Hung, Erik Goebel and Assam El-Osta
Molecules 2024, 29(11), 2446; https://doi.org/10.3390/molecules29112446 - 23 May 2024
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Abstract
The Mediterranean diet well known for its beneficial health effects, including mood enhancement, is characterised by the relatively high consumption of extra virgin olive oil (EVOO), which is rich in bioactive phenolic compounds. Over 200 phenolic compounds have been associated with Olea europaea [...] Read more.
The Mediterranean diet well known for its beneficial health effects, including mood enhancement, is characterised by the relatively high consumption of extra virgin olive oil (EVOO), which is rich in bioactive phenolic compounds. Over 200 phenolic compounds have been associated with Olea europaea, and of these, only a relatively small fraction have been characterised. Utilising the OliveNetTM library, phenolic compounds were investigated as potential inhibitors of the epigenetic modifier lysine-specific demethylase 1 (LSD1). Furthermore, the compounds were screened for inhibition of the structurally similar monoamine oxidases (MAOs) which are directly implicated in the pathophysiology of depression. Molecular docking highlighted that olive phenolics interact with the active site of LSD1 and MAOs. Protein–peptide docking was also performed to evaluate the interaction of the histone H3 peptide with LSD1, in the presence of ligands bound to the substrate-binding cavity. To validate the in silico studies, the inhibitory activity of phenolic compounds was compared to the clinically approved inhibitor tranylcypromine. Our findings indicate that olive phenolics inhibit LSD1 and the MAOs in vitro. Using a cell culture model system with corticosteroid-stimulated human BJ fibroblast cells, the results demonstrate the attenuation of dexamethasone- and hydrocortisone-induced MAO activity by phenolic compounds. The findings were further corroborated using human embryonic stem cell (hESC)-derived neurons stimulated with all-trans retinoic acid. Overall, the results indicate the inhibition of flavin adenine dinucleotide (FAD)-dependent amine oxidases by olive phenolics. More generally, our findings further support at least a partial mechanism accounting for the antidepressant effects associated with EVOO and the Mediterranean diet. Full article
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