Abstract
These are exciting times for bioinformaticians, computational biologists and drug designers with the genome and proteome sequences and related structural databases growing at an accelerated pace. The post-genomic era has triggered high expectations for a rapid and successful treatment of diseases. However, in this biological information rich and functional knowledge poor scenario, the challenges are indeed grand, no less than the assembly of the genome of the whole organism. These include functional annotation of genes, identification of druggable targets, prediction of three-dimensional structures of protein targets from their amino acid sequences, arriving at lead compounds for these targets followed by a transition from bench to bedside. We propose here a “Genome to Hits In Silico” strategy (called Dhanvantari) and illustrate it on Chikungunya virus (CHIKV). “Genome to hits” is a novel pathway incorporating a series of steps such as gene prediction, protein tertiary structure determination, active site identification, hit molecule generation, docking and scoring of hits to arrive at lead compounds. The current state of the art for each of the steps in the pathway is high-lighted and the feasibility of creating an automated genome to hits assembly line is discussed.
Keywords: Genome annotation, protein folding, docking and scoring, lead molecule, CHIKV.
Current Pharmaceutical Design
Title:Genomes to Hits In Silico - A Country Path Today, A Highway Tomorrow: A Case Study of Chikungunya
Volume: 19 Issue: 26
Author(s): Anjali Soni, Khushhali M. Pandey, Pratima Ray and B. Jayaram
Affiliation:
Keywords: Genome annotation, protein folding, docking and scoring, lead molecule, CHIKV.
Abstract: These are exciting times for bioinformaticians, computational biologists and drug designers with the genome and proteome sequences and related structural databases growing at an accelerated pace. The post-genomic era has triggered high expectations for a rapid and successful treatment of diseases. However, in this biological information rich and functional knowledge poor scenario, the challenges are indeed grand, no less than the assembly of the genome of the whole organism. These include functional annotation of genes, identification of druggable targets, prediction of three-dimensional structures of protein targets from their amino acid sequences, arriving at lead compounds for these targets followed by a transition from bench to bedside. We propose here a “Genome to Hits In Silico” strategy (called Dhanvantari) and illustrate it on Chikungunya virus (CHIKV). “Genome to hits” is a novel pathway incorporating a series of steps such as gene prediction, protein tertiary structure determination, active site identification, hit molecule generation, docking and scoring of hits to arrive at lead compounds. The current state of the art for each of the steps in the pathway is high-lighted and the feasibility of creating an automated genome to hits assembly line is discussed.
Export Options
About this article
Cite this article as:
Soni Anjali, Pandey M. Khushhali, Ray Pratima and Jayaram B., Genomes to Hits In Silico - A Country Path Today, A Highway Tomorrow: A Case Study of Chikungunya, Current Pharmaceutical Design 2013; 19 (26) . https://dx.doi.org/10.2174/13816128113199990379
DOI https://dx.doi.org/10.2174/13816128113199990379 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
Call for Papers in Thematic Issues
"Tuberculosis Prevention, Diagnosis and Drug Discovery"
The Nobel Prize-winning discoveries of Mycobacterium tuberculosis and streptomycin have enabled an appropriate diagnosis and an effective treatment of tuberculosis (TB). Since then, many newer diagnosis methods and drugs have been saving millions of lives. Despite advances in the past, TB is still a leading cause of infectious disease mortality ...read more
Current Pharmaceutical challenges in the treatment and diagnosis of neurological dysfunctions
Neurological dysfunctions (MND, ALS, MS, PD, AD, HD, ALS, Autism, OCD etc..) present significant challenges in both diagnosis and treatment, often necessitating innovative approaches and therapeutic interventions. This thematic issue aims to explore the current pharmaceutical landscape surrounding neurological disorders, shedding light on the challenges faced by researchers, clinicians, and ...read more
Emerging and re-emerging diseases
Faced with a possible endemic situation of COVID-19, the world has experienced two important phenomena, the emergence of new infectious diseases and/or the resurgence of previously eradicated infectious diseases. Furthermore, the geographic distribution of such diseases has also undergone changes. This context, in turn, may have a strong relationship with ...read more
Melanoma and Non-Melanoma Skin Cancer Treatment: Standard of Care and Recent Advances
In this thematic issue, we aim to provide a standard of care of the diagnosis and treatment of melanoma and non-melanoma skin cancer. The editor will invite authors from different countries who will write review articles of melanoma and non-melanoma skin cancers. The Diagnosis, Staging, Surgical Treatment, Non-Surgical Treatment all ...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
-
Inflammasome Activation in Chronic Glomerular Diseases
Current Drug Targets Efficacy of Dexamethasone for the Treatment of COVID-19 Infection: A Perspective Review
Current Drug Delivery Synthesis and Screening of Pro-apoptotic and Angio-inhibitory Activity of Novel Benzisoxazole Derivatives both In Vitro and In Vivo
Anti-Cancer Agents in Medicinal Chemistry Pathophysiology, Diagnosis and Clinical Management of Hepatorenal Syndrome: From Classic to New Drugs
Current Vascular Pharmacology TGF-beta Signaling in Cancer Treatment
Current Pharmaceutical Design Interstitial Lung Disease Associated with Collagen Vascular Disease
Clinical Anti-Inflammatory & Anti-Allergy Drugs (Discontinued) Indoleamine 2,3-dioxygenase (IDO)-activity in Severe Psychiatric Disorders: A Systemic Review
Current Topics in Medicinal Chemistry Exploring the Nucleolar Proteome: Novel Concepts for Chaperone Trafficking and Function
Current Proteomics Deregulation of the Mitochondrial Apoptotic Machinery and Development of Molecular Targeted Drugs in Acute Myeloid Leukemia
Current Cancer Drug Targets Recent Advances in the Development of Antidepressants Targeting the Purinergic P2X7 Receptor
Current Medicinal Chemistry Endocannabinoids in the Central Nervous System: From Neuronal Networks to Behavior
Current Drug Targets - CNS & Neurological Disorders Synthetic Aziridines in Medicinal Chemistry: A Mini-Review
Mini-Reviews in Medicinal Chemistry TRYCAT Pathways Link Peripheral Inflammation, Nicotine, Somatization and Depression in the Etiology and Course of Parkinson’s Disease
CNS & Neurological Disorders - Drug Targets The Inverse Relationship Between Cancer and Alzheimer's Disease: A Possible Mechanism
Current Alzheimer Research Neopterin as a Marker for Immune System Activation
Current Drug Metabolism Viruses and Oral Cancer: Crossreactivity as a Potential Link
Anti-Cancer Agents in Medicinal Chemistry The Impact of Polyphenolics in the Management of Breast Cancer: Mechanistic Aspects and Recent Patents
Recent Patents on Anti-Cancer Drug Discovery The Urokinase Plasminogen Activator System: A Target for Anti-Cancer Therapy
Current Cancer Drug Targets Cardiac Biomarkers in Stroke, Alzheimer’s Disease, and Other Dementia. Are They of Use? A Brief Overview of Data from Recent Investigations
CNS & Neurological Disorders - Drug Targets Lysophospholipids: Synthesis and Biological Aspects
Current Organic Chemistry