Abstract
The last couple of decades has witnessed that an amalgamation of multidisciplinary branches of science come together in the form of ‘Bioinformatics’ and made a substantial impact on the drug designing process. The applicability of Bioinformatics approaches has been able to lower down the overall cost and time of drug discovery and development. The Computer Aided Drug Designing System (CADDS) using extensive applicability of Bioinformatics has been recognized as one step ahead to carry out the primary high throughput virtual screening as an economically viable solution to the problem. The present article discusses the applicability of various Bioinformatics tools for virtual screening and molecular dynamics of selected molecules/ active ingredients derived from herbs, semi-synthetic and synthetic compounds, to predict their possible therapeutic interventions in diabetes induced neuropathy and neurodegenerative disorders. The article ends by summarizing the application of the virtual screening, lead optimization and predictions of bioavailability and bioactivity in the experimental drug development research.
Keywords: Drug discovery, CADD, Homology modeling, molecular interaction, simulations, neurological disorders.
Current Topics in Medicinal Chemistry
Title:Critical Role of Computer Simulations in Drug Discovery and Development
Volume: 17 Issue: 21
Author(s): Prachi Srivastava*Anshul Tiwari
Affiliation:
- AMITY Institute of Biotechnology, AMITY University Uttar Pradesh Lucknow, Lucknow, UP,India
Keywords: Drug discovery, CADD, Homology modeling, molecular interaction, simulations, neurological disorders.
Abstract: The last couple of decades has witnessed that an amalgamation of multidisciplinary branches of science come together in the form of ‘Bioinformatics’ and made a substantial impact on the drug designing process. The applicability of Bioinformatics approaches has been able to lower down the overall cost and time of drug discovery and development. The Computer Aided Drug Designing System (CADDS) using extensive applicability of Bioinformatics has been recognized as one step ahead to carry out the primary high throughput virtual screening as an economically viable solution to the problem. The present article discusses the applicability of various Bioinformatics tools for virtual screening and molecular dynamics of selected molecules/ active ingredients derived from herbs, semi-synthetic and synthetic compounds, to predict their possible therapeutic interventions in diabetes induced neuropathy and neurodegenerative disorders. The article ends by summarizing the application of the virtual screening, lead optimization and predictions of bioavailability and bioactivity in the experimental drug development research.
Export Options
About this article
Cite this article as:
Srivastava Prachi*, Tiwari Anshul, Critical Role of Computer Simulations in Drug Discovery and Development, Current Topics in Medicinal Chemistry 2017; 17 (21) . https://dx.doi.org/10.2174/1568026617666170403113541
DOI https://dx.doi.org/10.2174/1568026617666170403113541 |
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
-
Herbal Highs: Review on Psychoactive Effects and Neuropharmacology
Current Neuropharmacology Nuclear Imaging of Inflammation in Neurologic and Psychiatric Disorders
Current Clinical Pharmacology 4Aβ1-15-Derived Monoclonal Antibody Reduces More Aβ Burdens and Neuroinflammation than Homologous Vaccine in APP/PS1 Mice
Current Alzheimer Research Breakdown of Blood-Brain and Blood-Spinal Cord Barriers During Acute Methamphetamine Intoxication: Role of Brain Temperature
CNS & Neurological Disorders - Drug Targets Episodic Memory Impairment in Frontotemporal Dementia; A <sup>99m</sup>Tc- HMPAO SPECT Study
Current Alzheimer Research Editorial [Hot Topic: Protease Inhibitors in Drug Discovery (Guest Editor: Francis X. Tavares)]
Current Topics in Medicinal Chemistry Spinal Cord Injury Changes Cytokine Transport
CNS & Neurological Disorders - Drug Targets Identification of a Pathogenic PSEN1 Ala285Val Mutation Associated with Early-Onset Alzheimer’s Disease
Current Alzheimer Research Histone Deacetylase Inhibitor Trichostatin A Suppresses Cell Proliferation and Induces Apoptosis by Regulating the PI3K/AKT Signalling Pathway in Gastric Cancer Cells
Anti-Cancer Agents in Medicinal Chemistry Protein Chemistry of Amyloid Fibrils and Chaperones: Implications for Amyloid Formation and Disease
Current Chemical Biology Potentials of ES Cell Therapy in Neurodegenerative Diseases
Current Pharmaceutical Design Hyper-Homocysteinemia Alters Amyloid Peptide-Clusterin Interactions and Neuroglial Network Morphology and Function in the Caudate After Intrastriatal Injection of Amyloid Peptides
Current Alzheimer Research Meet Our Editorial Board Member
CNS & Neurological Disorders - Drug Targets The Physiological Characteristics and Transcytosis Mechanisms of the Blood-Brain Barrier (BBB)
Current Pharmaceutical Biotechnology Evaluation and Prediction of Early Alzheimer’s Disease Using a Machine Learning-based Optimized Combination-Feature Set on Gray Matter Volume and Quantitative Susceptibility Mapping
Current Alzheimer Research Editors Note
Current Molecular Medicine Current Concepts on Selected Plant Secondary Metabolites With Promising Inhibitory Effects Against Enzymes Linked to Alzheimer’s Disease
Current Medicinal Chemistry Antibody Fusion Proteins: Applications in Brain Targeting
Current Medicinal Chemistry - Central Nervous System Agents Synthesis of Novel 4-(Dimethylaminoalkyl)piperazine-1-carbodithioa t e Derivatives as Cholinesterase Inhibitors
Letters in Drug Design & Discovery Berberine Nanoencapsulation Attenuates Hallmarks of Scoplomine Induced Alzheimer's-Like Disease in Rats
Current Reviews in Clinical and Experimental Pharmacology