Abstract
The current mini-review explains how fragmental methods (FMs) can be used in the analysis and prediction of physicochemical properties and biological activities. The considered properties include log P, solubility, pKa, intestinal permeability, P-gp substrate specificity and toxicity. The focus will be a description of a “mechanistic” approach, which implies a gradual reduction of alternative explanations for any property or activity. This means a flexible construction of fragmental parameters using large amounts of experimental data. Since biological activities involve multiple (unknown) target macromolecules with multiple binding modes, a stepwise classification (C-SAR) analysis is most useful. It involves the following procedures: (i) construction of physicochemical profiles using parameters that can be reliably predicted, (ii) identification of reactive functional groups and the largest active skeletons, (iii) generalization of these groups and skeletons in terms of “site-specific physicochemical profilingrdquo;. This entails a dynamic construction of 2D pharmacophores that can be converted into 3D models.
Keywords: fragmental methods, biological activity prediction, mechanistic approach, classification analysis
Mini-Reviews in Medicinal Chemistry
Title: Fragmental Methods in the Analysis of Biological Activities of Diverse Compound Sets
Volume: 3 Issue: 8
Author(s): P. Japertas, R. Didziapetris and A. Petrauskas
Affiliation:
Keywords: fragmental methods, biological activity prediction, mechanistic approach, classification analysis
Abstract: The current mini-review explains how fragmental methods (FMs) can be used in the analysis and prediction of physicochemical properties and biological activities. The considered properties include log P, solubility, pKa, intestinal permeability, P-gp substrate specificity and toxicity. The focus will be a description of a “mechanistic” approach, which implies a gradual reduction of alternative explanations for any property or activity. This means a flexible construction of fragmental parameters using large amounts of experimental data. Since biological activities involve multiple (unknown) target macromolecules with multiple binding modes, a stepwise classification (C-SAR) analysis is most useful. It involves the following procedures: (i) construction of physicochemical profiles using parameters that can be reliably predicted, (ii) identification of reactive functional groups and the largest active skeletons, (iii) generalization of these groups and skeletons in terms of “site-specific physicochemical profilingrdquo;. This entails a dynamic construction of 2D pharmacophores that can be converted into 3D models.
Export Options
About this article
Cite this article as:
Japertas P., Didziapetris R. and Petrauskas A., Fragmental Methods in the Analysis of Biological Activities of Diverse Compound Sets, Mini-Reviews in Medicinal Chemistry 2003; 3 (8) . https://dx.doi.org/10.2174/1389557033487601
DOI https://dx.doi.org/10.2174/1389557033487601 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
Call for Papers in Thematic Issues
Bioprospecting of Natural Products as Sources of New Multitarget Therapies
According to the Convention on Biological Diversity, bioprospecting is the exploration of biodiversity and indigenous knowledge to develop commercially valuable products for pharmaceutical and other applications. Bioprospecting involves searching for useful organic compounds in plants, fungi, marine organisms, and microorganisms. Natural products traditionally constituted the primary source of more than ...read more
Computational Frontiers in Medicinal Chemistry
The thematic issue "Computational Frontiers in Medicinal Chemistry" provides a robust platform for delving into state-of-the-art computational methodologies and technologies that significantly propel advancements in medicinal chemistry. This edition seeks to amalgamate top-tier reviews spotlighting the latest trends and breakthroughs in the fusion of computational approaches, including artificial intelligence (AI) ...read more
Natural Products and Dietary Supplements in Alleviation of Metabolic, Cardiovascular, and Neurological Disorders
Metabolic disorders like diabetes, obesity, inflammation, oxidative stress, cancer etc, cardiovascular disorders like angina, myocardial infarction, congestive heart failure etc as well as neurological disorders like Alzheimer?s, Parkinson?s, Epilepsy, Depression, etc are the global burden. They covered the major segment of the diseases and disorders from which the human community ...read more
Natural Products in Drug Discovery
Natural products have always been one of the important ways of drug discovery due to their novel skeleton and diverse functional group characteristics. According to statistics, between 1981 and 2019, the FDA approved a total of 1,394 small molecule drugs for marketing, of which 930 marketed drugs originated from the ...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
Related Articles
-
Parallel Synthesis of a Biased Library of Thiazolidinones as Novel Sodium Channel Antagonists
Combinatorial Chemistry & High Throughput Screening Synthesis and Biological Evaluation of 3-cyano-4H-chromene Derivatives Bearing Carbamate Functionality
Medicinal Chemistry Competitive Gly/NMDA Receptor Antagonists
Current Topics in Medicinal Chemistry Post-Translational Modification of Orphan Nuclear Receptors TR2 and TR4 – Ligand Independent Activities
Current Proteomics Transforming Viral Sequences to A (H1N1) Flu Diagnosis: The Current Status and Future Prospects of rtPCR Based Assays
Current Pharmaceutical Biotechnology The PentaFOLD 3.0 Algorithm for the Selection of Stable Elements of Secondary Structure to be Included in Vaccine Peptides
Protein & Peptide Letters A Review on Polymeric Invasive and Non-Invasive Nanocarriers Assisted Transdermal Drug Delivery for Improved Penetration and Bioavailability
Drug Delivery Letters Impact of Diabetes in COVID-19 Associated Mucormycosis and its Management: A Non-Systematic Literature Review
Current Diabetes Reviews Epigenetic Remodeling of Chromatin Architecture: Exploring Tumor Differentiation Therapies in Mesenchymal Stem Cells and Sarcomas
Current Stem Cell Research & Therapy Mutasynthesis of Medicinally Significant Natural Products Through Manipulation of Gene Governing Starter Unit
Current Organic Chemistry Omalizumab: Not Only For Asthma
Recent Patents on Inflammation & Allergy Drug Discovery A Review on PCR and POC-PCR - A Boon in the Diagnosis of COVID-19
Current Pharmaceutical Analysis α-Halogenoacrylic Derivatives of Antitumor Agents
Mini-Reviews in Medicinal Chemistry Dietary Approaches and Alternative Therapies for Rheumatoid Arthritis
Current Nutrition & Food Science Vitamin D<sub>3</sub> Deficiency and COVID-19
Coronaviruses Inhibitors of Angiogenesis in Cancer Therapy – Synthesis and Biological Activity
Current Medicinal Chemistry Clinical Profile, Risk Factors, and Therapeutic Outcome of Cavitating Fungal Pneumonia Coinfection in COVID-19 Patients: A Retrospective Analysis
Recent Advances in Anti-Infective Drug Discovery Post-cardiac Arrest Syndrome in Children
Current Pediatric Reviews Adenosine and Adenosine Receptors in the Pathomechanism and Treatment of Respiratory Diseases
Current Medicinal Chemistry Thromboembolic Disorder in COVID-19 Infection
Current Medical Imaging