Computational Predictions of Molecules with Potential Therapeutic Effects

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 30 December 2024 | Viewed by 1075

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Department of Medicine, Loyola University Medical Center, Loyola University Chicago, Maywood, IL 60153, USA
Interests: biophysics; bioengineering; chemistry; drug discovery; computer-aided drug design

Special Issue Information

Dear Colleagues,

We invite submissions of original research, reviews, short communications, and perspectives on biophysics, medicinal chemistry, novel therapeutic agents, drug delivery systems, and computer-aided drug design (CADD) for our special issue. This issue also aims to highlight the latest advancements and innovative research driving the convergence of these fields, covering topics such as structural and functional studies of biomolecules, e.g., the identification of new proteins or protein targets, and integration of artificial intelligence (AI) & machine learning (ML) into the design and optimization of therapeutic agents, innovative drug delivery systems, and structure-activity relationships. We seek to disseminate cutting-edge research, promote interdisciplinary collaborations, and showcase practical applications in biomedical research, with a particular emphasis on advancing drug discovery and development. By showcasing expertise from diverse fields such as biophysics, medicinal chemistry, pharmacology, and computational biology, we aim to foster innovation and facilitate the translation of scientific discoveries into effective therapeutic strategies. Our goal is to highlight studies that not only contribute to the fundamental understanding of biological processes but also offer tangible solutions to current challenges in medicine. Manuscripts should be submitted through the online system per journal guidelines. Submission should contains validation studies. We look forward to your pioneering contributions.

Dr. Whelton Miller
Guest Editor

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Keywords

  • biophysics
  • medicinal chemistry
  • drug discovery
  • molecular docking
  • molecular dynamics
  • structure-activity relationships
  • computer-aided drug design (CADD)

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Published Papers (1 paper)

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Research

20 pages, 9396 KiB  
Article
Synthesis, Characterizations, Anti-Diabetic and Molecular Modeling Approaches of Hybrid Indole-Oxadiazole Linked Thiazolidinone Derivatives
by Shoaib Khan, Tayyiaba Iqbal, Rafaqat Hussain, Yousaf Khan, Zanib Fiaz, Fazal Rahim and Hany W. Darwish
Pharmaceuticals 2024, 17(11), 1428; https://doi.org/10.3390/ph17111428 - 24 Oct 2024
Viewed by 851
Abstract
Objective: To synthesize hybrid compounds of indole and oxadiazole in search of highly effective anti-diabetic therapeutic agent. Methods: With the goal of advancing diabetes research, our group designed and synthesized a library of 15 compounds based on indole-derived oxadiazole bearing varied substituted thiazolidinone [...] Read more.
Objective: To synthesize hybrid compounds of indole and oxadiazole in search of highly effective anti-diabetic therapeutic agent. Methods: With the goal of advancing diabetes research, our group designed and synthesized a library of 15 compounds based on indole-derived oxadiazole bearing varied substituted thiazolidinone via a multistep synthetic route. 13C-NMR, 1H-NMR and HREI-MS were applied for the characterization of all the synthesized compounds. Their biological inhibitory activity against diabetic enzymes, i.e., α-amylase and α-glucosidase was also determined. Results: Compound 7, 9 and 15 exhibited excellent inhibition against α-amylase and α-glucosidase than the standard acarbose (IC50 = 8.50 ± 0.10 µM for α-amylase and 9.30 ± 0.30 µM for α-glucosidase. To ensure the inhibitory actions of these potent analogs in molecular docking, an in silico approach was used. To determine the drug likeness of the reported analogs, an ADMET investigation was also carried out to explore the nature of the designed compounds if used as a drug. Conclusion: Fluoro-substituted analog 15 has stronger inhibition profile against both enzymes. All the potent compounds can be used as effective anti-diabetic therapeutic agents in future. Full article
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