Abstract
The present review summarizes the methods most used in drug search and design, which may help to keep pace with the growing antibiotic resistance among pathogens. The rate of reduction in the effectiveness of many antimicrobial medications, caused by this resistance, is faster than new drug development, thereby creating a worldwide public health threat. Among the scientific community, the urgency of finding new drugs is peaking interest in the use of in silico studies to explore the interaction of compounds with target receptors. With this approach, small molecules (designed or retrieved from data bases) are tested with computer-aided molecular simulation to explore their efficacy. That is, ligand-protein complexes are constructed and evaluated via virtual screening (VS), molecular dynamics (MD), and docking simulations with the data from the physical, chemical and pharmacological properties of such molecules. Additionally, the application of quantitative structure-activity relationship (QSAR), multi-target quantitative structure-activity relationship (mt- QSAR), and multi-tasking quantitative structure-biological effect (mtk-QSBER) can be enhanced by principal component analysis and systematic workflows. These types of studies aid in selecting a group of promising molecules with high potency and selectivity as well as low toxicity, thus making in vitro and in vivo (animal model) testing more efficient. Since knowledge of the receptor topography and receptor-ligand interactions has yielded promising compounds and effective drugs, there is now no doubt that the use of in silico tools can lead to more rapid validation of new potential drugs for preclinical studies and clinical trials.
Keywords: Antimicrobial agents, Docking simulation, Molecular dynamics simulations, mt-QSAR, mtk-QSBER, QSAR, Virtual screening.
Current Medicinal Chemistry
Title:In Silico Studies Most Employed in the Discovery of New Antimicrobial Agents
Volume: 23 Issue: 29
Author(s): F. Tamay-Cach, M. L. Villa-Tanaca, J. G. Trujillo-Ferrara, D. Alemán-González-Duhart, J. C. Quintana-Pérez, I. A. González-Ramírez and J. Correa-Basurto
Affiliation:
Keywords: Antimicrobial agents, Docking simulation, Molecular dynamics simulations, mt-QSAR, mtk-QSBER, QSAR, Virtual screening.
Abstract: The present review summarizes the methods most used in drug search and design, which may help to keep pace with the growing antibiotic resistance among pathogens. The rate of reduction in the effectiveness of many antimicrobial medications, caused by this resistance, is faster than new drug development, thereby creating a worldwide public health threat. Among the scientific community, the urgency of finding new drugs is peaking interest in the use of in silico studies to explore the interaction of compounds with target receptors. With this approach, small molecules (designed or retrieved from data bases) are tested with computer-aided molecular simulation to explore their efficacy. That is, ligand-protein complexes are constructed and evaluated via virtual screening (VS), molecular dynamics (MD), and docking simulations with the data from the physical, chemical and pharmacological properties of such molecules. Additionally, the application of quantitative structure-activity relationship (QSAR), multi-target quantitative structure-activity relationship (mt- QSAR), and multi-tasking quantitative structure-biological effect (mtk-QSBER) can be enhanced by principal component analysis and systematic workflows. These types of studies aid in selecting a group of promising molecules with high potency and selectivity as well as low toxicity, thus making in vitro and in vivo (animal model) testing more efficient. Since knowledge of the receptor topography and receptor-ligand interactions has yielded promising compounds and effective drugs, there is now no doubt that the use of in silico tools can lead to more rapid validation of new potential drugs for preclinical studies and clinical trials.
Export Options
About this article
Cite this article as:
Tamay-Cach F., Villa-Tanaca L. M., Trujillo-Ferrara G. J., Alemán-González-Duhart D., Quintana-Pérez C. J., González-Ramírez A. I. and Correa-Basurto J., In Silico Studies Most Employed in the Discovery of New Antimicrobial Agents, Current Medicinal Chemistry 2016; 23 (29) . https://dx.doi.org/10.2174/0929867323666160210141912
DOI https://dx.doi.org/10.2174/0929867323666160210141912 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
Call for Papers in Thematic Issues
Advances in Medicinal Chemistry: From Cancer to Chronic Diseases.
The broad spectrum of the issue will provide a comprehensive overview of emerging trends, novel therapeutic interventions, and translational insights that impact modern medicine. The primary focus will be diseases of global concern, including cancer, chronic pain, metabolic disorders, and autoimmune conditions, providing a broad overview of the advancements in ...read more
Approaches to the treatment of chronic inflammation
Chronic inflammation is a hallmark of numerous diseases, significantly impacting global health. Although chronic inflammation is a hot topic, not much has been written about approaches to its treatment. This thematic issue aims to showcase the latest advancements in chronic inflammation treatment and foster discussion on future directions in this ...read more
Cellular and Molecular Mechanisms of Non-Infectious Inflammatory Diseases: Focus on Clinical Implications
The Special Issue covers the results of the studies on cellular and molecular mechanisms of non-infectious inflammatory diseases, in particular, autoimmune rheumatic diseases, atherosclerotic cardiovascular disease and other age-related disorders such as type II diabetes, cancer, neurodegenerative disorders, etc. Review and research articles as well as methodology papers that summarize ...read more
Chalcogen-modified nucleic acid analogues
Chalcogen-modified nucleosides, nucleotides and oligonucleotides have been of great interest to scientific research for many years. The replacement of oxygen in the nucleobase, sugar or phosphate backbone by chalcogen atoms (sulfur, selenium, tellurium) gives these biomolecules unique properties resulting from their altered physical and chemical properties. The continuing interest in ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Overcoming Chemotherapy Resistance in High Grade Serous Ovarian Cancer
Current Cancer Therapy Reviews Anti-Cancer Compounds from Terrestrial and Marine Resources -In silico and Experimental Studies
Current Computer-Aided Drug Design Pharmacological Modulation of Genome and Proteome Alterations in Mice Treated with the Endocrine Disruptor Bisphenol A
Current Cancer Drug Targets Current Status and Future Perspectives of Chemoprevention in Head and Neck Cancer
Current Cancer Drug Targets Antidiabetic Potential of Fabaceae Family: An Overview
Current Nutrition & Food Science Characterization of β-Sitosterol for Potential Selective GR Modulation
Protein & Peptide Letters Novel and Emerging Targeted Therapies of Colorectal Cancer
Current Clinical Pharmacology Molecular Diagnosis and Treatment of Multiple Endocrine Neoplasia Type 2B in Ethnic Han Chinese
Endocrine, Metabolic & Immune Disorders - Drug Targets Enediyne Anticancer Antibiotic Lidamycin: Chemistry, Biology and Pharmacology
Anti-Cancer Agents in Medicinal Chemistry Potassium Channels: Novel Emerging Biomarkers and Targets for Therapy in Cancer
Recent Patents on Anti-Cancer Drug Discovery Role of Lycopene in the Control of ROS-Mediated Cell Growth: Implications in Cancer Prevention
Current Medicinal Chemistry Annexins Bend Wound Edges during Plasma Membrane Repair
Current Medicinal Chemistry Curcumin as an Anti-Cancer Agent: Review of the Gap Between Basic and Clinical Applications
Current Medicinal Chemistry Drug Therapy of Neuropathic Pain: Current Developments and Future Perspectives
Current Drug Targets Prognostic and Predictive Value of Epithelial to Mesenchymal Transitionassociated Markers in Oral Squamous Cell Carcinoma
Current Proteomics Searching for Novel Cancer Chemopreventive Plants and their Products:The Genus Zanthoxylum
Current Drug Targets Inducing Tumor Cell Apoptosis: Mediated Survivin miRNA by Ultrasound and Cationic Lipid Contrast Agent
Current Molecular Medicine Engineered Silver Nanoparticles, A New Nanoweapon Against Cancer
Anti-Cancer Agents in Medicinal Chemistry The Role of Fibroblast Growth Factors in Tumor Growth
Current Cancer Drug Targets Glycosylation of Tetraspanin Tspan-1 at Four Distinct Sites Promotes Its Transition Through the Endoplasmic Reticulum
Protein & Peptide Letters