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Novel Drugs and Natural Products Discovery—2nd Edition

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: 25 November 2026 | Viewed by 533

Special Issue Editor


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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,

This Special Issue is a continuation of our previous Special Issue, “Novel Drugs and Natural Products Discovery ”.

The discovery of novel drugs and natural products remains a cornerstone of modern medicine and, as the global health landscape evolves, there is an urgent need for innovative therapeutic solutions to address emerging diseases, antibiotic resistance, and unmet medical needs. This Special Issue invites researchers to contribute original research, reviews, and perspectives on the latest advancements in drug discovery and natural product research. Topics of interest include, but are not limited to, drug repurposing, computational drug design, synthetic biology, natural product isolation and characterization, and preclinical and clinical evaluation of novel therapeutics. By sharing your groundbreaking work, you will contribute to advancing medical science and improving patients' lives worldwide.

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 250 words) can be sent to the Editorial Office for assessment.

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

  • natural products
  • novel drugs
  • drug design

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Published Papers (1 paper)

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Research

15 pages, 4657 KB  
Article
Quantum–Chemical Multiligand Simultaneous Docking of Three-Membered Rings in the Active Site of Butyrylcholinesterase
by Nika Jakobović, Petra Kalinovčić, Jakov Borovec, Ines Primožič and Tomica Hrenar
Curr. Issues Mol. Biol. 2026, 48(4), 395; https://doi.org/10.3390/cimb48040395 - 13 Apr 2026
Viewed by 349
Abstract
Alzheimer’s disease is a progressive neurodegenerative disorder marked by declining cognitive function. While early-stage treatment focuses on acetylcholinesterase (AChE) inhibition, butyrylcholinesterase (BChE) activity increases as the disease progresses, contributing to cholinergic deficits and neuroinflammation. This shift in enzyme dominance presents a compelling rationale [...] Read more.
Alzheimer’s disease is a progressive neurodegenerative disorder marked by declining cognitive function. While early-stage treatment focuses on acetylcholinesterase (AChE) inhibition, butyrylcholinesterase (BChE) activity increases as the disease progresses, contributing to cholinergic deficits and neuroinflammation. This shift in enzyme dominance presents a compelling rationale for developing BChE-specific inhibitors as a potential therapeutic avenue. This study explores small, three-membered rings, scaffolds offering potential for interaction with the enzyme’s active site, as building blocks for novel BChE inhibitors. Employing a computational approach based on quantum–chemical multiligand simultaneous molecular docking, we virtually fitted these compounds into the BChE active site to predict binding affinity and key interactions. Our calculations extend beyond simple shape matching by incorporating accurate electronic properties, leading to more reliable predictions of binding strength and stability. The goal was not immediate identification of potent inhibitors, but a systematic assessment of how these rings interact with BChE. This foundational knowledge will inform the design and synthesis of larger, more complex molecules with enhanced binding affinity and selectivity, ultimately aiming to develop compounds to inhibit BChE activity and potentially slow Alzheimer’s progression. Full article
(This article belongs to the Special Issue Novel Drugs and Natural Products Discovery—2nd Edition)
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