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Synthesis and Theoretical Study of Bioactive Molecules
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Synthesis and Theoretical Study of Bioactive Molecules

A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Biochemistry, Molecular and Cellular Biology".

Deadline for manuscript submissions: 30 November 2024 | Viewed by 1845

Special Issue Editor

Dr. Muhammad Khattab

E-Mail Website
Guest Editor
Office of Research, The University of Western Australia, Perth, WA 6009, Australia
Interests: medicinal chemistry; pharmaceutical chemistry; physical chemistry; computational chemistry; anticancer drugs
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Not all synthesized compounds exhibit biological activity. Therefore, biological evaluation of synthesized compounds is required, which is unfortunately expensive and time-consuming. To avoid such problems, theoretical studies exploring molecular mechanics, docking, and molecular dynamics can provide info on the physicochemical properties of a compound and its binding interaction with the expected target receptor. Therefore, this Special Issue focuses on the synthesis of bioactive molecules and theoretically studying their binding with target receptor by using different computational tools.

Dr. Muhammad Khattab
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. Current Issues in Molecular 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 2200 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

  • synthesis
  • computational study
  • molecular dynamics
  • docking
  • biomolecules
  • molecular mechanics
  • drug discovery
  • drug development

Published Papers (2 papers)

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15 pages, 2230 KiB  
Article
Antioxidant and Neuroprotective Effects of Fucoxanthin and Its Metabolite Fucoxanthinol: A Comparative In Vitro Study
by Letizia Pruccoli, Martina Balducci, Barbara Pagliarani and Andrea Tarozzi
Curr. Issues Mol. Biol. 2024, 46(6), 5984-5998; https://doi.org/10.3390/cimb46060357 - 14 Jun 2024
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Abstract
Fucoxanthin is the most abundant carotenoid found in marine brown algae that exhibits several healthy properties. Dietary fucoxanthin is metabolized in the intestine, plasma, and other tissues to various metabolites, including fucoxanthinol. In this regard, the contribution of fucoxanthinol to the healthy properties [...] Read more.
Fucoxanthin is the most abundant carotenoid found in marine brown algae that exhibits several healthy properties. Dietary fucoxanthin is metabolized in the intestine, plasma, and other tissues to various metabolites, including fucoxanthinol. In this regard, the contribution of fucoxanthinol to the healthy properties of its precursor, fucoxanthin, against pathogenetic events associated with neurodegenerative diseases remains unexplored. Here, we evaluated and compared the antioxidant and neuroprotective effects of the carotenoids fucoxanthin and fucoxanthinol in in vitro models of Alzheimer’s (AD) and Parkinson’s (PD) disease. Neuronal SH-SY5Y cells were used to evaluate the antioxidant properties of the carotenoids against ABTS radical in the membrane and cytoplasm and oxidative stress elicited by tert-butyl hydroperoxide using the 2′,7′-dichlorodihydrofluorescein diacetate probe. We also assessed the ability of the carotenoids to increase the glutathione (GSH) and activate the Nrf2/Keap1/ARE pathway using the monochlorobimane probe and western blotting method, respectively. The neuroprotective effects of the carotenoids against the neurotoxicity generated by oligomers of Beta-Amyloid (1–42) peptide (OAβ) and 6-hydroxydopamine (6-OHDA), which are neurotoxins of AD and PD, respectively, were finally evaluated in the same neuronal cells using the thiazolyl blue tetrazolium bromide assay. Both carotenoids could reach the cytoplasm, which explains the mainly free radical scavenging activity at this level. Notably, fucoxanthinol had higher and lower antioxidant activity than fucoxanthin at extracellular and cellular levels. Although studied carotenoids exerted the ability to activate the Nrf2/Keap1/ARE pathway, leading to an increase of intracellular GSH, our results suggested that the antioxidant activity of the carotenoids could be mainly attributed to their radical scavenging activity in neuronal membrane and cytoplasm, where they accumulate. Fucoxanthinol also shared similar neuroprotective effects as fucoxanthin against the neurotoxicity generated by OAβ and 6-OHDA, suggesting a potential neuroprotective contribution to the action of fucoxanthin administered as a food supplement in in vivo experimental models. These results encourage further research to evaluate the bioavailability of fucoxanthinol and other metabolites of fucoxanthin at the brain level to elucidate the dietary neuroprotective potential of fucoxanthin. Full article
(This article belongs to the Special Issue Synthesis and Theoretical Study of Bioactive Molecules)
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14 pages, 3221 KiB  
Article
Succinimide Derivatives as Acetylcholinesterase Inhibitors—In Silico and In Vitro Studies
by Błażej Grodner, Dariusz Maciej Pisklak and Łukasz Szeleszczuk
Curr. Issues Mol. Biol. 2024, 46(6), 5117-5130; https://doi.org/10.3390/cimb46060307 - 22 May 2024
Viewed by 615
Abstract
We studied the effect of succinimide derivatives on acetylcholinesterase activity due to the interest in compounds that influence this enzyme’s activity, which could help treat memory issues more effectively. The following parameters were established for this purpose based on kinetic investigations of the [...] Read more.
We studied the effect of succinimide derivatives on acetylcholinesterase activity due to the interest in compounds that influence this enzyme’s activity, which could help treat memory issues more effectively. The following parameters were established for this purpose based on kinetic investigations of the enzyme in the presence of succinimide derivatives: the half-maximal inhibitory concentration, the maximum rate, the inhibition constant, and the Michaelis–Menten constant. Furthermore, computational analyses were performed to determine the energy required for succinimide derivatives to dock with the enzyme’s active site. The outcomes acquired in this manner demonstrated that all compounds inhibited acetylcholinesterase in a competitive manner. The values of the docking energy parameters corroborated the kinetic parameter values, which indicated discernible, albeit slight, variations in the inhibitory intensity among the various derivatives. Full article
(This article belongs to the Special Issue Synthesis and Theoretical Study of Bioactive Molecules)
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