scholarly journals Phytochemical Properties and Pharmcological Activities of Nicotiana Tabacum: A Review

2013 ◽  
Vol 1 (02) ◽  
pp. 74-82
Author(s):  
Aarti Rawat ◽  
Rakesh Roshan Mali
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
In Silico ◽  
Traditional Approach ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Chemical Library ◽  
Modern Drug ◽  
Small Molecule Libraries ◽  
Hit Identification

Computational methods play a central role in modern drug discovery process. It includes the design and management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity as well as selectivity of hits and improving the physicochemical properties of the lead compounds. In this review article, computational drug designing approaches have been elucidated and discussed. The key considerations and guidelines for virtual chemical library design and whole drug discovery process. Traditional approach for discovery of a new drug is a costly and time consuming affair besides not being so productive. A number of potential reasons witness choosing the In-silico method of drug design to be a more wise and productive approach. There is a general perception that applied science has not kept pace with the advances of basic science. Therefore, there is a need for the use of alternative tools to get answers on efficacy and safety faster, with more certainty and at lower cost. In-silico drug design can play a significant role in all stages of drug development from the initial lead designing to final stage clinical development.

scholarly journals In-Silico Drug Design: A revolutionary approach to change the concept of current Drug Discovery Process

2013 ◽  
Vol 1 (02) ◽  
pp. 60-73 ◽  
Author(s):  
Lakhyajit Boruah ◽  
Aparoop Das ◽  
Lalit Mohan Nainwal ◽  
Neha Agarwal ◽  
Brajesh Shankar
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
In Silico ◽  
Traditional Approach ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Chemical Library ◽  
In Silico Drug Design ◽  
Modern Drug ◽  
Small Molecule Libraries

Computational methods play a central role in modern drug discovery process. It includes the design and management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity as well as selectivity of hits and improving the physicochemical properties of the lead compounds. In this review article, computational drug designing approaches have been elucidated and discussed. The key considerations and guidelines for virtual chemical library design and whole drug discovery process. Traditional approach for discovery of a new drug is a costly and time consuming affair besides not being so productive. A number of potential reasons witness choosing the In-silico method of drug design to be a more wise and productive approach. There is a general perception that applied science has not kept pace with the advances of basic science. Therefore, there is a need for the use of alternative tools to get answers on efficacy and safety faster, with more certainty and at lower cost. In-silico drug design can play a significant role in all stages of drug development from the initial lead designing to final stage clinical development.

Virtual Screening and Its Applications in Drug Discovery Process

2019 ◽  
pp. 101-126
Author(s):  
Gurusamy Mariappan ◽  
Anju Kumari
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
Screening Tool ◽  
Log P ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Financial Loss ◽  
Structure Based Drug Design ◽  
Modern Drug

Virtual screening plays an important role in the modern drug discovery process. The pharma companies invest huge amounts of money and time in drug discovery and screening. However, at the final stage of clinical trials, several molecules fail, which results in a large financial loss. To overcome this, a virtual screening tool was developed with super predictive power. The virtual screening tool is not only restricted tool small molecules but also to macromolecules such as protein, enzyme, receptors, etc. This gives an insight into structure-based and Ligand-based drug design. VS gives reliable information to direct the process of drug discovery (e.g., when the 3D image of the receptor is known, structure-based drug design is recommended). The pharmacophore-based model is advisable when the information about the receptor or any macromolecule is unknown. In this ADME, parameters such as Log P, bioavailability, and QSAR can be used as filters. This chapter shows both models with various representative examples that facilitate the scientist to use computational screening tools in modern drug discovery processes.

scholarly journals In Silico Drug Repositioning Against Human NRP1 to Block SARS-CoV-2 Host Entry

2020 ◽  
Author(s):  
Seref Gul
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Structural Information ◽  
Drug Repositioning ◽  
Experimental Studies ◽  
Md Simulations ◽  
Drug Binding ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
S Protein

Despite COVID-19 turned into a pandemic, no approved drug for the treatment or globally available vaccine is out yet. In such a global emergency, drug repurposing approach that bypasses a costly and long-time demanding drug discovery process is an effective way in search of finding drugs for the COVID-19 treatment. Recent studies showed that SARS-CoV-2 uses neuropilin-1 (NRP1) for host entry. Here I took advantage of structural information of the NRP1 in complex with C-terminal of spike (S) protein of SARS-CoV-2 to identify drugs that may inhibit NRP1 and S protein interaction. U.S. Food and Drug Administration (FDA) approved drugs were screened using docking simulations. Among top drugs, well-tolerated drugs were selected for further analysis. Molecular dynamics (MD) simulations of drugs-NRP1 complexes were run for 100 ns to assess the persistency of binding. MM/GBSA calculations from MD simulations showed that eltrombopag, glimepiride, sitagliptin, dutasteride, and ergotamine stably and strongly bind to NRP1. In silico Alanine scanning analysis revealed that Tyr<sup>297</sup>, Trp<sup>301</sup>, and Tyr<sup>353</sup> amino acids of NRP1 are critical for drug binding. Validating the effect of drugs analyzed in this paper by experimental studies and clinical trials will expedite the drug discovery process for COVID-19.

Review on modern drug discovery process

2020 ◽  
Vol 12 (3) ◽  
pp. 137
Author(s):  
Shraddha P. Amrutkar ◽  
Paresh A. Patil ◽  
Rajshri S. Patel
Keyword(s):  
Drug Discovery ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Modern Drug

scholarly journals Managing laboratory automation: integration and informatics in drug discovery

2000 ◽  
Vol 22 (6) ◽  
pp. 169-170 ◽  
Author(s):  
Charles J. Manly
Keyword(s):  
Drug Discovery ◽  
High Throughput ◽  
Combinatorial Chemistry ◽  
High Throughput Screening ◽  
Laboratory Automation ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Modern Drug

Drug discovery today requires the focused use of laboratory automation and other resources in combinatorial chemistry and high-throughput screening (HTS). The ultimate value of both combinatorial chemistry and HTS technologies and the lasting impact they will have on the drug discovery process is a chapter that remains to be written. Central to their success and impact is how well they are integrated with each other and with the rest of the drug discovery processes-informatics is key to this success. This presentation focuses on informatics and the integration of the disciplines of combinatorial chemistry and HTS in modern drug discovery. Examples from experiences at Neurogen from the last five years are described.

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