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
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
Current advances in inherited cardiomyopathy
Describe in detail all novel advances in multimodality imaging related to inherited cardiomyopathy diagnosis and prognosis. Shed light to deeper phenotypic characterization. Acknowledge recent advances in genetics, genomics and precision medicineread 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
-
Disulfiram, and Disulfiram Derivatives as Novel Potential Anticancer Drugs Targeting the Ubiquitin Proteasome System in Both Preclinical and Clinical Studies
Current Cancer Drug Targets Synthesis, Cytotoxicity and Antioxidant Activity of New Analogs of RC-121 Synthetic Derivatives of Somatostatin
Anti-Cancer Agents in Medicinal Chemistry Functions of Antimicrobial Peptides in Vertebrates
Current Protein & Peptide Science New Pyrano[2,3-d:6,5-d']dipyrimidine Derivatives-Synthesis, in vitro Cytotoxicity and Computational Studies
Anti-Cancer Agents in Medicinal Chemistry Mesenchymal Stem Cell Therapy in Intracerebral Haemorrhagic Stroke
Current Medicinal Chemistry New Cathepsin D Inhibitor Library Utilizing Hydroxyethyl Isosteres with Cyclic Tertiary Amines
Medicinal Chemistry The Role of Biologically Active Ingredients from Chinese Herbal Medicines in the Regulation of Autophagy in Treating Cardiovascular Diseases and Other Chronic Diseases
Current Pharmaceutical Design NHE-1: A Promising Target for Novel Anti-cancer Therapeutics
Current Pharmaceutical Design Strategy of Cancer Targeting Gene-Viro-Therapy (CTGVT) a Trend in Both Cancer Gene Therapy and Cancer Virotherapy
Current Pharmaceutical Biotechnology Aptamers: Potential Applications to Pancreatic Cancer Therapy
Anti-Cancer Agents in Medicinal Chemistry Lemongrass (<i>Cymbopogon citratus</i> (D.C.) Stapf) Presents Antitumoral Effect and Improves Chemotherapy Activity in Prostate Cancer Cells
Anti-Cancer Agents in Medicinal Chemistry Peptides to Target Tumor Vasculature and Lymphatics for Improved Anti-Angiogenesis Therapy
Current Cancer Drug Targets Evaluation of Interactions Between Platinum-/Ruthenium-Based Anticancer Agents and Human Serum Albumin: Development of HSA Carrier for Metal-Based Drugs
Current Pharmaceutical Design A Survey on Machine Learning Based Medical Assistive Systems in Current Oncological Sciences
Current Medical Imaging Circulating Biomarkers for Tumor Angiogenesis: Where Are We?
Current Medicinal Chemistry Topical Analgesics in Neuropathic Pain
Current Pharmaceutical Design Phytochemical Screening, Antiproliferative and Antioxidant Properties of Various Extracts from Endemic Origanum acutidens
Combinatorial Chemistry & High Throughput Screening Muscarinic Receptors as Targets for Metronomic Therapy in Breast Cancer
Current Pharmaceutical Design LncRNA HOTAIR as Prognostic Circulating Marker and Potential Therapeutic Target in Patients with Tumor Diseases
Current Drug Targets The Role of COX-2 in Oral Cancer Development, and Chemoprevention/ Treatment of Oral Cancer by Selective COX-2 Inhibitors
Current Pharmaceutical Design