Abstract
Drug discovery is an exhaustive and time-consuming process involving numerous stages like target identification, validation, lead optimization, preclinical trials, clinical trials and finally postmarketing vigilance for drug safety. The application of computer-aided drug designing (CADD) is an indispensable approach for developing safe and effective drugs. Previous methods based on combinatorial chemistry (CC) and high throughput screening (HTS) consumed a lot of time as well as expenditure. CADD based approaches including pharmacophore modeling (PM), molecular docking (MD), inverse docking, chemical similarity (CS), quantitative structure-activity relationship (QSAR), virtual screening (VS) and molecular dynamics simulations have been quite productive in predicting the therapeutic outcome of candidate drugs/compounds besides saving precious time. CADD tools exploit structural and other information available regarding the target (enzyme/receptor) and the ligands to identify the compounds with the ability to treat diseases notably cancer, neurodegenerative disorders, malaria, Ebola, HIV-AIDS and many more. Computational approaches have led to the discovery of many drugs that have passed preclinical and clinical trials and become novel therapeutics in the treatment of a variety of diseases. Some notable examples of CADD derived novel drugs include dorzolamide, saquinavir, ritonavir, indinavir, captopril and tirofiban. CADD plays important role in predicting absorption, distribution, metabolism, excretion and toxicity (ADME/T) of candidate drugs. Overall, CADD represents an effective and much-needed strategy for designing therapeutically effective drugs to combat human diseases.
Keywords: ADME/T, Drug designing, Human diseases, Pharmacophore, Lead, Ligand, Target.
Current Topics in Medicinal Chemistry
Title:Modern Computational Strategies for Designing Drugs to Curb Human Diseases: A Prospect
Volume: 18 Issue: 31
Author(s): Khalid Bashir Dar, Aashiq Hussain Bhat, Shajrul Amin, Rabia Hamid, Suhail Anees, Syed Anjum, Bilal Ahmad Reshi, Mohammad Afzal Zargar, Akbar Masood and Showkat Ahmad Ganie*
Affiliation:
- Department of Clinical Biochemistry, University of Kashmir, Srinagar, 190006,India
Keywords: ADME/T, Drug designing, Human diseases, Pharmacophore, Lead, Ligand, Target.
Abstract: Drug discovery is an exhaustive and time-consuming process involving numerous stages like target identification, validation, lead optimization, preclinical trials, clinical trials and finally postmarketing vigilance for drug safety. The application of computer-aided drug designing (CADD) is an indispensable approach for developing safe and effective drugs. Previous methods based on combinatorial chemistry (CC) and high throughput screening (HTS) consumed a lot of time as well as expenditure. CADD based approaches including pharmacophore modeling (PM), molecular docking (MD), inverse docking, chemical similarity (CS), quantitative structure-activity relationship (QSAR), virtual screening (VS) and molecular dynamics simulations have been quite productive in predicting the therapeutic outcome of candidate drugs/compounds besides saving precious time. CADD tools exploit structural and other information available regarding the target (enzyme/receptor) and the ligands to identify the compounds with the ability to treat diseases notably cancer, neurodegenerative disorders, malaria, Ebola, HIV-AIDS and many more. Computational approaches have led to the discovery of many drugs that have passed preclinical and clinical trials and become novel therapeutics in the treatment of a variety of diseases. Some notable examples of CADD derived novel drugs include dorzolamide, saquinavir, ritonavir, indinavir, captopril and tirofiban. CADD plays important role in predicting absorption, distribution, metabolism, excretion and toxicity (ADME/T) of candidate drugs. Overall, CADD represents an effective and much-needed strategy for designing therapeutically effective drugs to combat human diseases.
Export Options
About this article
Cite this article as:
Dar Bashir Khalid , Bhat Hussain Aashiq, Amin Shajrul, Hamid Rabia, Anees Suhail, Anjum Syed, Reshi Ahmad Bilal , Zargar Afzal Mohammad, Masood Akbar and Ganie Ahmad Showkat*, Modern Computational Strategies for Designing Drugs to Curb Human Diseases: A Prospect, Current Topics in Medicinal Chemistry 2018; 18 (31) . https://dx.doi.org/10.2174/1568026619666190119150741
DOI https://dx.doi.org/10.2174/1568026619666190119150741 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...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
-
Molecular Chaperone ORP150 in ER Stress–related Diseases
Current Pharmaceutical Design Mesenchymal Stem Cells: Potential in Treatment of Neurodegenerative Diseases
Current Stem Cell Research & Therapy Current Opinion on 3-[2-[(2-Tert-Butyl-Phenylaminooxalyl)-Amino]-Propionylamino]- 4-Oxo-5-(2,3,5,6-Tetrafluoro-Phenoxy)-Pentanoic Acid, an Investigational Drug Targeting Caspases and Caspase-Like Proteases: The Clinical Trials in Sight and Recent Anti-Inflammatory Advances
Recent Patents on Inflammation & Allergy Drug Discovery Boom and Bust for Homocysteine?
Central Nervous System Agents in Medicinal Chemistry SIRT1 Deacetylase Activity and the Maintenance of Protein Homeostasis in Response to Stress: An Overview
Protein & Peptide Letters Targeting the Human Thioredoxin System by Diverse Strategies to Treat Cancer and Other Pathologies
Recent Patents on DNA & Gene Sequences Amyloid Beta-Weighted Cortical Thickness: A New Imaging Biomarker in Alzheimer's Disease
Current Alzheimer Research Patients with Increased Non-Ceruloplasmin Copper Appear a Distinct Sub-Group of Alzheimer's Disease: A Neuroimaging Study
Current Alzheimer Research Neurotrophic Factors for the Investigation and Treatment of Movement Disorders
Current Medicinal Chemistry - Central Nervous System Agents NSAID Use and the Risk of Parkinsons Disease
Current Drug Safety Histone Deacetylase Inhibitors: A Novel Therapeutic Approach to Huntingtons Disease (Complex Mechanism of Neuronal Death).
Current Alzheimer Research Protein Chemistry of Amyloid Fibrils and Chaperones: Implications for Amyloid Formation and Disease
Current Chemical Biology A Urinary Metabolomics Analysis Based on UPLC-MS and Effects of Moxibustion in APP/PS1 Mice
Current Alzheimer Research New Trends and Advances in Oral and Maxillofacial Imaging
Current Medical Imaging Plasma Metabolic Profiling of Mild Cognitive Impairment and Alzheimer's Disease Using Liquid Chromatography/Mass Spectrometry
Central Nervous System Agents in Medicinal Chemistry Dietary Lipids and Alzheimer’s Disease
Current Alzheimer Research Recent Developments in the Synthesis of Antitumor-active Glycyrrhetinic Acid Derivatives
Mini-Reviews in Organic Chemistry Chemical Composition, Antioxidant, Alpha-glucosidase Inhibitory, Anticholinesterase and Photoprotective Activities of the Aerial Parts of <i>Schinus molle</i> L.
Current Bioactive Compounds Mitochondrial Toxins in Basal Ganglia Disorders: From Animal Models to Therapeutic Strategies
Current Neuropharmacology Astrocytes: Implications for Neuroinflammatory Pathogenesis of Alzheimers Disease
Current Alzheimer Research