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7.9
4.9
Journals
Pharmaceutics
Special Issues
In Silico Approaches of Drug–Target Interactions
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In Silico Approaches of Drug–Target Interactions

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Drug Targeting and Design".

Deadline for manuscript submissions: 30 November 2025 | Viewed by 905

Special Issue Editor

Dr. Stefania Olla

E-Mail Website
Guest Editor
Instituto di Ricerca Genetica e Biomedica, Consiglio Nazionale delle Ricerche, 09042 Monserrato, Italy
Interests: in silico approaches; drug design; drug discovery; ADME-tox; neurodegenerative disease; multi-omics approaches
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In silico approaches are transforming modern pharmaceutics and biopharmaceutics by providing powerful tools for understanding drug–target interactions and optimizing therapeutics. Leveraging computational techniques such as molecular modeling, docking simulations, molecular dynamics, and virtual screening, these methods predict binding affinity and selectivity between drug candidates and biological targets. Additionally, integrating ADME (absorption, distribution, metabolism, and excretion) predictions ensures the selection of candidates with favorable pharmacokinetics.

This Special Issue aims at exploring the latest advancements in these in silico methods, focusing on how they enhance therapeutic efficacy, safety, and efficiency in biomedical science. We welcome both original research articles and reviews addressing various topics, including molecular modeling, machine learning applications, virtual screening, and the optimization of drug safety and efficacy. Studies should be conducted based on solid foundations, employing different approaches to ensure robustness, or validated through in vitro or in vivo experiments.

We look forward to receiving your contributions to this exciting area of computational innovation in pharmaceutics.

Dr. Stefania Olla
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. Pharmaceutics 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 2900 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

  • in silico drug discovery
  • drug–target interactions
  • virtual screening
  • molecular modeling
  • machine learning in drug design
  • ADME predictions

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Published Papers (1 paper)

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Research

34 pages, 7476 KiB  
Article
Unveiling Pharmacological Mechanisms of Bombyx mori (Abresham), a Traditional Arabic Unani Medicine for Ischemic Heart Disease: An Integrative Molecular Simulation Study
by Doni Dermawan and Nasser Alotaiq
Pharmaceutics 2025, 17(3), 295; https://doi.org/10.3390/pharmaceutics17030295 - 24 Feb 2025
Cited by 1 | Viewed by 573
Abstract
Background: Ischemic heart disease (IHD), a leading cause of cardiovascular morbidity and mortality, continues to challenge modern medicine. Bombyx mori (Abresham), a traditional ingredient in Unani medicine, has shown promise in cardiovascular health, but its molecular mechanisms remain poorly understood. Methods: To [...] Read more.
Background: Ischemic heart disease (IHD), a leading cause of cardiovascular morbidity and mortality, continues to challenge modern medicine. Bombyx mori (Abresham), a traditional ingredient in Unani medicine, has shown promise in cardiovascular health, but its molecular mechanisms remain poorly understood. Methods: To explore the therapeutic potential of Bombyx mori for IHD, an integrative molecular simulation approach was applied. Network pharmacology was employed to identify the most favorable target receptor for the disease. Molecular docking simulations evaluated the binding affinities of chemical and protein-based compounds from Bombyx mori to the selected receptor. Molecular dynamics (MD) simulations confirmed the stability of these interactions under physiological conditions. Pharmacophore modeling identified key structural features critical for bioactivity, while in silico toxicity assessments evaluated the safety profiles of the compounds. Results: Key bioactive compounds from Bombyx mori, including Menaquinone-7, Quercetin, and Behenic acid, showed strong interactions with the target receptor, ACE2. The MD-based MM/PBSA calculations revealed the binding free energy values of Menaquinone-7 (−35.12 kcal/mol), Quercetin (−29.38 kcal/mol), and Behenic acid (−27.76 kcal/mol), confirming their strong binding affinity. Protein-based compounds, such as Chorion class high-cysteine HCB protein 13 (−212.43 kcal/mol), Bombyxin A-5 (−209.36 kcal/mol), and FMRFamide-related peptides (−198.93 kcal/mol), also displayed promising binding affinities. In silico toxicity assessments revealed favorable safety profiles for most compounds. Conclusions: This study positions Bombyx mori as a promising source of therapeutic agents for IHD. Future work should focus on experimental validation of these computational findings through in vitro and in vivo studies. Full article
(This article belongs to the Special Issue In Silico Approaches of Drug–Target Interactions)
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