scholarly journals Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme

2020 ◽  
Vol 10 (4) ◽  
pp. 225-233 ◽  
Author(s):  
Mithun Rudrapal ◽  
Dipak Chetia
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
High Throughput Screening ◽  
Structural Features ◽  
Development Programme ◽  
Drug Discovery And Development ◽  
Drug Discovery Program ◽  
Discovery Program

Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two basic approaches of computer-aided drug design (CADD) used in modern drug discovery and development programme. Virtual screening (or in silico screening) has been used in drug discovery program as a complementary tool to high throughput screening (HTS) to identify bioactive compounds. It is a preliminary tool of CADD that has gained considerable interest in the pharmaceutical research as a productive and cost-effective technology in search for novel molecules of medicinal interest. Docking is also used for virtual screening of new ligands on the basis of biological structures for identification of hits and generation of leads or optimization (potency/ property) of leads in drug discovery program. Hence, docking is approach of SBDD which plays an important role in rational designing of new drug molecules. Quantitative structure-activity relationship (QSAR) is an important chemometric tool in computational drug design. It is a common practice of LBDD. The study of QSAR gives information related to structural features and/or physicochemical properties of structurally similar molecules to their biological activity. In this paper, a comprehensive review on several computational tools of SBDD and LBDD such as virtual screening, molecular docking and QSAR methods of and their applications in the drug discovery and development programme have been summarized. Keywords: Virtual screening, Molecular docking, QSAR, Drug discovery, Lead molecule

scholarly journals COMPUTER AIDED DRUG DESIGN: AN OVERVIEW

2018 ◽  
Vol 8 (5) ◽  
pp. 504-509 ◽  
Author(s):  
Surabhi Surabhi ◽  
BK Singh
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
Computer Aided Drug Design ◽  
Structure Based Drug Design ◽  
Drug Discovery And Development ◽  
Research Areas ◽  
Computer Aided ◽  
Pharmaceutical Industries

Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the efficiency of the drug discovery and development course. Various approaches of CADD are evaluated as promising techniques according to their need, in between all these structure-based drug design and ligand-based drug design approaches are known as very efficient and powerful techniques in drug discovery and development. These both methods can be applied with molecular docking to virtual screening for lead identification and optimization. In the recent times computational tools are widely used in pharmaceutical industries and research areas to improve effectiveness and efficacy of drug discovery and development pipeline. In this article we give an overview of computational approaches, which is inventive process of finding novel leads and aid in the process of drug discovery and development research. Keywords: computer aided drug discovery, structure-based drug design, ligand-based drug design, virtual screening and molecular docking

Protein-Ligand Docking Methodologies and Its Application in Drug Discovery

2016 ◽  
pp. 196-219
Author(s):  
Sanchaita Rajkhowa ◽  
Ramesh C. Deka
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Drug Design ◽  
High Throughput Screening ◽  
Docking Studies ◽  
Stable Complex ◽  
Scoring Functions ◽  
Binding Modes ◽  
Structure Based Drug Design ◽  
Modern Drug

Molecular docking is a key tool in structural biology and computer-assisted drug design. Molecular docking is a method which predicts the preferred orientation of a ligand when bound in an active site to form a stable complex. It is the most common method used as a structure-based drug design. Here, the authors intend to discuss the various types of docking methods and their development and applications in modern drug discovery. The important basic theories such as sampling algorithm and scoring functions have been discussed briefly. The performances of the different available docking software have also been discussed. This chapter also includes some application examples of docking studies in modern drug discovery such as targeted drug delivery using carbon nanotubes, docking of nucleic acids to find the binding modes and a comparative study between high-throughput screening and structure-based virtual screening.

Protein-Ligand Docking Methodologies and Its Application in Drug Discovery

Oncology ◽  
2017 ◽  
pp. 891-914
Author(s):  
Sanchaita Rajkhowa ◽  
Ramesh C. Deka
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Drug Design ◽  
High Throughput Screening ◽  
Docking Studies ◽  
Stable Complex ◽  
Scoring Functions ◽  
Binding Modes ◽  
Structure Based Drug Design ◽  
Modern Drug

Molecular docking is a key tool in structural biology and computer-assisted drug design. Molecular docking is a method which predicts the preferred orientation of a ligand when bound in an active site to form a stable complex. It is the most common method used as a structure-based drug design. Here, the authors intend to discuss the various types of docking methods and their development and applications in modern drug discovery. The important basic theories such as sampling algorithm and scoring functions have been discussed briefly. The performances of the different available docking software have also been discussed. This chapter also includes some application examples of docking studies in modern drug discovery such as targeted drug delivery using carbon nanotubes, docking of nucleic acids to find the binding modes and a comparative study between high-throughput screening and structure-based virtual screening.

Dose COVID-19 Uncovered a New Feature of Metronidazole Drug?

2020 ◽  
Author(s):  
Mohammad Seyedhamzeh ◽  
Bahareh Farasati Far ◽  
Mehdi Shafiee Ardestani ◽  
Shahrzad Javanshir ◽  
Fatemeh Aliabadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Active Sites ◽  
Initial Plasma ◽  
New Feature ◽  
Metronidazole Benzoate ◽  
Global Health Problem ◽  
A Current ◽  
Pro Inflammatory Cytokines

Studies of coronavirus disease 2019 (COVID-19) as a current global health problem shown the initial plasma levels of most pro-inflammatory cytokines increased during the infection, which leads to patient countless complications. Previous studies also demonstrated that the metronidazole (MTZ) administration reduced related cytokines and improved treatment in patients. However, the effect of this drug on cytokines has not been determined. In the present study, the interaction of MTZ with cytokines was investigated using molecular docking as one of the principal methods in drug discovery and design. According to the obtained results, the IL12-metronidazole complex is more stable than other cytokines, and an increase in the surface and volume leads to prevent to bind to receptors. Moreover, ligand-based virtual screening of several libraries showed metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5- nitroimidazol-2-yl]-N-methylmethanimine oxide, acyclovir, and tetrahydrobiopterin (THB or BH4) like MTZ by changing the surface and volume prevents binding IL-12 to the receptor. Finally, the inhibition of the active sites of IL-12 occurred by modifying the position of the methyl and hydroxyl functional groups in MTZ. <br>

An Efficient Palladium-Catalyzed α-Arylation of Acetone Below its Boiling Point

Synlett ◽  
2020 ◽  
Vol 31 (15) ◽  
pp. 1532-1536
Author(s):  
Jeffery Richardson ◽  
Simon P. Mutton ◽  
Fionna M. Martin ◽  
Lesley Walton ◽  
Andrew J. Ledgard
Keyword(s):  
Drug Discovery ◽  
Boiling Point ◽  
Aryl Halide ◽  
Ambient Temperatures ◽  
Drug Discovery Program ◽  
Palladium Catalyzed ◽  
Discovery Program

The monoarylation of acetone is a powerful transformation, but is typically performed at temperatures significantly in excess of its boiling point. Conditions described for performing the reaction at ambient temperatures led to significant dehalogenation when applied to a complex aryl halide. We describe our attempts to overcome both issues in the context of our drug-discovery program.

scholarly journals Improved method of structure-based virtual screening based on ensemble learning

RSC Advances ◽  
2020 ◽  
Vol 10 (13) ◽  
pp. 7609-7618
Author(s):  
Jin Li ◽  
WeiChao Liu ◽  
Yongping Song ◽  
JiYi Xia
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Ensemble Learning ◽  
High Throughput ◽  
High Throughput Screening ◽  
Screening Method ◽  
Improved Method ◽  
Complementary Technique

Virtual screening has become a successful alternative and complementary technique to experimental high-throughput screening technologies for drug design. This paper proposed a target-specific virtual screening method based on ensemble learning named ENS-VS.

INSIDE INDUSTRY

2013 ◽  
Vol 17 (08) ◽  
pp. 58-62
Keyword(s):  
Drug Discovery ◽  
Life Sciences ◽  
Regional Office ◽  
Drug Discovery Program ◽  
Discovery Program ◽  
Collaborative Drug Discovery ◽  
Future Leaders

GE Healthcare Life Sciences and Osaka University team up to develop future leaders of Japan's life sciences sector. Quintiles acquires Novella Clinical. Tim Reiner joins Mundipharma's regional office. Daiichi Sankyo to expand its collaborative drug discovery program to Germany, Switzerland, and Austria. Eurofins Panlabs strengthens drug discovery services with GE Healthcare's Cytiva™ Cardiomyocytes.

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