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Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands.
J Chem Inf Model
January 2025
Schrödinger Incorporated, Cambridge, Massachusetts 02142, United States.
Article Synopsis
- Predicting how well ligands bind to nucleic acids is challenging, which limits the development of small-molecule drugs for diseases like cancer and infections.
- Recent advancements in computational methods, particularly free-energy perturbation (FEP), have improved predictions for protein-ligand binding affinities, but its effectiveness for nucleic acids was unclear.
- This study found that using FEP+ software with the OPLS4 force field can accurately predict binding energies for over 100 ligands interacting with DNA/RNA, achieving predictions that closely match experimental data and could aid drug discovery.
The Pharmacology and Toxicology of Ginkgolic Acids: Secondary Metabolites from .
Am J Chin Med
January 2025
School of Pharmacy, Nantong University, 9 Seyuan Road, Nantong 226019, P. R. China.
Ginkgolic acids (GAs) are distinctive secondary metabolites of () primarily found in its leaves and seeds, with the highest concentration located in the exotesta. GAs are classified as long-chain phenolic compounds, and exhibit structural similarities to lignoceric acid. Their structural diversity arises from variations in the length of side chains and their number of double bonds, resulting in six distinct forms within extracts (GBE).
View Article and Find Full Text PDFFrom Structure to Function: Isatin Derivatives as a Promising Class of Antiviral Agents.
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School of Pharmaceutical Sciences, Shoolini University, Solan, HP, India.
A range of heterocyclic compounds, including Isatin (oneH-indole-2, 3-dione) and its by-products, have been shown to represent potential unit blocks in the synthesis of potential medicinal agents. Numerous studies have been carried out on isatin, its synthesis, biological uses, and its chemical composition since when it was discovered. Functionally, these isatin-containing heterocycles have demonstrated antibacterial, antidiabetic, antiviral, antitubercular, and anticancer properties, among many others.
View Article and Find Full Text PDFA Review of Bavachinin and Its Derivatives as Multi-therapeutic Agents.
Chem Biodivers
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Gannan Medical University, Depatment of Medicinal Chemistry, Gannan Medical University, 341000, Ganzhou, CHINA.
Extracting natural active ingredients from plants is an effective way to develop and screen modern drugs. Psoralea corylifolia is a leguminous plant whose seeds have long been used as a Traditional Chinese Medicine to treat psoriasis, rheumatism, dermatitis, and other diseases. To date, several main compounds, including coumarins, flavonoids, monoterpene phenols, and benzofurans, have been identified from the seeds of Psoralea corylifolia.
View Article and Find Full Text PDFUpdate on HIV Chemoprevention.
Annu Rev Med
January 2025
University of California, Los Angeles (UCLA) Clinical AIDS Research and Education (CARE) Center, Department of Medicine, David Geffen School of Medicine at UCLA, Los Angeles, California, USA; email:
Despite rapid advances in the field of HIV prevention and treatment, unacceptably high global HIV incidence rates highlight the ongoing need for effective HIV prevention interventions for populations at risk for HIV acquisition. This article provides an updated review of the current data surrounding HIV prevention strategies, including treatment as prevention (TasP), preexposure prophylaxis (PrEP), and postexposure prophylaxis (PEP), as well as advances in sexually transmitted infection biomedical prevention. This review provides an overview of the multiple PrEP modalities that are available globally, such as oral PrEP, injectable cabotegravir, and the dapivirine vaginal ring, and describes their respective clinical trials, efficacies, and regulatory approvals.
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