Advances in Rational Drug Design: From Target Identification to Drug Lead Compounds

A special issue of Chemistry (ISSN 2624-8549). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 20 January 2026 | Viewed by 1157

Special Issue Editors


E-Mail Website
Guest Editor
Department of Pharmacy, University of Naples Federico II, Via Domenico Montesano 49, 80131 Naples, Italy
Interests: drug discovery; molecular modeling; nutraceutical modeling; bioinformatics; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Pharmacy, “Drug Discovery Lab”, University of Naples “Federico II”, Via D. Montesano 49, 80131 Naples, Italy
Interests: drug discovery; medicinal chemistry; molecular modeling; polypharmacology; artificial intelligence; machine learning
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The landscape of drug discovery is rapidly evolving through the integration of innovative computational and experimental approaches. Rational drug design, encompassing both structure-based and ligand-based strategies, has accelerated the identification of novel drug leads by leveraging insights into molecular targets, bioinformatics, and cheminformatics. Advances in artificial intelligence, machine learning, molecular dynamics, and virtual screening are reshaping how researchers predict drug–target interactions, optimize lead compounds, and evaluate pharmacokinetic properties. This Special Issue invites original research articles, reviews, and perspectives on recent developments in target identification, hit-to-lead optimization, computer-aided drug design (CADD), deep learning applications in medicinal chemistry, and the modeling of small molecules and biologics. Contributions exploring multidisciplinary approaches, including the use of big data, multi-omics integration, and innovative experimental validation techniques, are particularly encouraged. We aim to gather a diverse collection of studies to reflect the dynamic cross-disciplinary nature of modern drug discovery and foster knowledge exchange across computational and experimental domains.

Topics of interest include but are not limited to:

  • computer-aided drug discovery (CADD);
  • rational drug design;
  • target identification;
  • lead optimization;
  • molecular modeling;
  • virtual screening;
  • deep learning in drug discovery;
  • ADMET prediction;
  • bioinformatics;
  • artificial intelligence in medicinal chemistry.

We invite you to submit your work to this Special Issue. Full papers, communications, and reviews are all welcome.

Dr. Carmen Di Giovanni
Prof. Dr. Antonio Lavecchia
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. Chemistry 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 1800 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

  • computer aided-drug discovery
  • drug development
  • lead compounds
  • drug candidates
  • molecular modeling
  • structure-based drug design
  • ligand-based drug design
  • artificial intelligence (AI)

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Review

38 pages, 2987 KiB  
Review
Benzothiazole-Based Therapeutics: FDA Insights and Clinical Advances
by Subba Rao Cheekatla
Chemistry 2025, 7(4), 118; https://doi.org/10.3390/chemistry7040118 - 25 Jul 2025
Viewed by 816
Abstract
Benzothiazole derivatives have emerged as being highly significant in drug discovery due to their versatile biological activities and structural adaptability. Incorporating nitrogen and sulfur, this fused heterocyclic scaffold exhibits wide-ranging pharmacological properties, including anticancer, antimicrobial, anti-inflammatory, antidiabetic, neuroprotective, and diagnostic applications. A diverse [...] Read more.
Benzothiazole derivatives have emerged as being highly significant in drug discovery due to their versatile biological activities and structural adaptability. Incorporating nitrogen and sulfur, this fused heterocyclic scaffold exhibits wide-ranging pharmacological properties, including anticancer, antimicrobial, anti-inflammatory, antidiabetic, neuroprotective, and diagnostic applications. A diverse set of clinically approved and investigational compounds, such as flutemetamol for Alzheimer’s diagnosis, riluzole for ALS, and quizartinib for AML, illustrates the scaffold’s therapeutic potential in varied applications. These agents act via mechanisms such as enzyme inhibition, receptor modulation, and amyloid imaging, demonstrating the scaffold’s high binding affinity and target specificity. Advances in synthetic strategies and our understanding of structure–activity relationships (SARs) continue to drive the development of novel benzothiazole-based therapeutics with improved potency, selectivity, and safety profiles. We also emphasize recent in vitro and in vivo studies, including drug candidates in clinical trials, to provide a comprehensive perspective on the therapeutic potential of benzothiazole-based compounds in modern drug discovery. This review brings together recent progress to help guide the development of new benzothiazole-based compounds for future therapeutic applications. Full article
Show Figures

Graphical abstract

Back to TopTop