Molecules, Vol. 25, Pages 627: TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches

Molecules, Vol. 25, Pages 627: TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches Molecules doi: 10.3390/molecules25030627 Authors: Qurat ul Ain Maria Batool Sangdun Choi The integration of computational techniques into drug development has led to a substantial increase in the knowledge of structural, chemical, and biological data. These techniques are useful for handling the big data generated by empirical and clinical studies. Over the last few years, computer-aided drug discovery methods such as virtual screening, pharmacophore modeling, quantitative structure-activity relationship analysis, and molecular docking have been employed by pharmaceutical companies and academic researchers for the development of pharmacologically active drugs. Toll-like receptors (TLRs) play a vital role in various inflammatory, autoimmune, and neurodegenerative disorders such as sepsis, rheumatoid arthritis, inflammatory bowel disease, Alzheimer’s disease, multiple sclerosis, cancer, and systemic lupus erythematosus. TLRs, particularly TLR4, have been identified as potential drug targets for the treatment of these diseases, and several relevant compounds are under preclinical and clinical evaluation. This review covers the reported computational studies and techniques that have provided insights into TLR4-targeting therapeutics. Furthermore, this article provides an overview of the computational methods that can benefit a broad audie...
Source: Molecules - Category: Chemistry Authors: Tags: Review Source Type: research

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