Abstract
Application of computational tools and techniques has emerged as an invincible instrument to unravel the structure-function relationship and offered better mechanistic insights in the designing and development of new drugs along with the treatment regime. The use of in silico tools equipped modern chemist with armamentarium of extensive methods to meticulously comprehend the structural tenacity of receptor-ligand interactions and their dynamics. In silico methods offers a striking property of being less resource intensive and economically viable as compared to experimental evaluation. These techniques have proved their mettle in the designing of potential lead compounds to combat life-threatening diseases such as AIDS, cancer, tuberculosis, malaria, etc. In the present scenario, computer-aided drug designing has ascertained an essential and indispensable gizmo in therapeutic development. This review will present a brief outline of computational methods used at different facets of drug designing and its latest advancements. The aim of this review article is to briefly highlight the methodologies and techniques used in structure-based/ ligand-based drug designing viz., molecular docking, pharmacophore modeling, density functional theory, protein-hydration and molecular dynamics simulation which helps in better understanding of macromolecular events and complexities.
Keywords: DFT, Docking, Pharmacophore modeling, MD simulation, Protein hydration, Structure biology.
Current Topics in Medicinal Chemistry
Title:Application of Computational Techniques to Unravel Structure-Function Relationship and their Role in Therapeutic Development
Volume: 18 Issue: 20
Author(s): Tara Chand Yadav, Amit Kumar Srivastava, Arpita Dey, Naresh Kumar, Navdeep Raghuwanshi and Vikas Pruthi*
Affiliation:
- Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee-247667, Uttarakhand,India
Keywords: DFT, Docking, Pharmacophore modeling, MD simulation, Protein hydration, Structure biology.
Abstract: Application of computational tools and techniques has emerged as an invincible instrument to unravel the structure-function relationship and offered better mechanistic insights in the designing and development of new drugs along with the treatment regime. The use of in silico tools equipped modern chemist with armamentarium of extensive methods to meticulously comprehend the structural tenacity of receptor-ligand interactions and their dynamics. In silico methods offers a striking property of being less resource intensive and economically viable as compared to experimental evaluation. These techniques have proved their mettle in the designing of potential lead compounds to combat life-threatening diseases such as AIDS, cancer, tuberculosis, malaria, etc. In the present scenario, computer-aided drug designing has ascertained an essential and indispensable gizmo in therapeutic development. This review will present a brief outline of computational methods used at different facets of drug designing and its latest advancements. The aim of this review article is to briefly highlight the methodologies and techniques used in structure-based/ ligand-based drug designing viz., molecular docking, pharmacophore modeling, density functional theory, protein-hydration and molecular dynamics simulation which helps in better understanding of macromolecular events and complexities.
Export Options
About this article
Cite this article as:
Yadav Chand Tara , Srivastava Kumar Amit, Dey Arpita , Kumar Naresh , Raghuwanshi Navdeep and Pruthi Vikas*, Application of Computational Techniques to Unravel Structure-Function Relationship and their Role in Therapeutic Development, Current Topics in Medicinal Chemistry 2018; 18 (20) . https://dx.doi.org/10.2174/1568026619666181120142141
DOI https://dx.doi.org/10.2174/1568026619666181120142141 |
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
-
Copper-Catalyzed Azide-Alkyne Cycloaddition (CuAAC)-Mediated Macrocyclization of Peptides: Impact on Conformation and Biological Activity
Current Topics in Medicinal Chemistry Mutations of Chromatin Structure Regulating Genes in Human Malignancies
Current Protein & Peptide Science CelluSpots Arrays as an Alternative to Peptide Arrays on Membrane Supports
Mini-Reviews in Organic Chemistry Molecular Mechanisms and Targeted Therapies Including Immunotherapy for Non-Small Cell Lung Cancer
Current Cancer Drug Targets Regulators of Chemokine Receptor Activity as Promising Anticancer Therapeutics
Current Cancer Drug Targets Functional Genome-wide Analysis: a Technical Review, Its Developments and Its Relevance to Cancer Research
Recent Patents on DNA & Gene Sequences Patent Selections:
Recent Patents on Anti-Cancer Drug Discovery Novel Aspects of Natural and Modified Vinca Alkaloids
Current Medicinal Chemistry - Anti-Cancer Agents Research Advances in the Use of Histone Deacetylase Inhibitors for Epigenetic Targeting of Cancer
Current Topics in Medicinal Chemistry Signal transduction in Acute Myeloid Leukemia – Implications for Novel Therapeutic Concepts.
Current Cancer Drug Targets Drug Repositioning for the Treatment of Hematologic Disease: Limits, Challenges and Future Perspectives
Current Medicinal Chemistry Flavonoids as Anticancer Agents: Structure-Activity Relationship Study
Current Medicinal Chemistry - Anti-Cancer Agents Novel Inhibitors of Inosine Monophosphate Dehydrogenase in Patent Literature of the Last Decade
Recent Patents on Anti-Cancer Drug Discovery The Pathogenic Role of Persistent Milk Signaling in mTORC1- and Milk- MicroRNA-Driven Type 2 Diabetes Mellitus
Current Diabetes Reviews Improvement of malignant pleural mesothelioma immunotherapy by epigenetic modulators
Current Topics in Medicinal Chemistry Platinum-Intercalator Conjugates: From DNA-Targeted Cisplatin Derivatives to Adenine Binding Complexes as Potential Modulators of Gene Regulation
Current Topics in Medicinal Chemistry Anti-inflammatory, Antioxidant, Lung and Liver Protective Activity of <i>Galaxaura oblongata</i> as Antagonistic Efficacy against LPS using Hematological Parameters and Immunohistochemistry as Biomarkers
Cardiovascular & Hematological Agents in Medicinal Chemistry Gene Electrotransfer: A Mechanistic Perspective
Current Gene Therapy Reversing Aberrant Methylation Patterns in Cancer
Current Medicinal Chemistry Anti-Tumor Activity of Non-Nucleosidic Reverse Transcriptase Inhibitors
Current Pharmaceutical Design