Editorial [Hot Topic: QSAR Models for Computer-Aided Drug Design and Molecular Docking for Disorders of the Central Nervous System and Other Diseases]

2012 ◽  
Vol 12 (16) ◽  
pp. 1731-1733 ◽  
Author(s):  
Francisco Prado-Prado ◽  
Xerardo Garcia-Mera
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Molecular Docking ◽  
Drug Design ◽  
Computer Aided Drug Design ◽  
Computer Aided ◽  
Qsar Models ◽  
The Central Nervous System

Design and development of novel antibiotics based on FtsZ inhibition – in silico studies

2018 ◽  
Vol 42 (13) ◽  
pp. 10976-10982 ◽  
Author(s):  
Aleksandar M. Veselinović ◽  
Andrey Toropov ◽  
Alla Toropova ◽  
Dobrila Stanković-Đorđević ◽  
Jovana B. Veselinović
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
In Silico ◽  
Design And Development ◽  
Computer Aided Drug Design ◽  
In Silico Studies ◽  
Computer Aided ◽  
Qsar Models ◽  
Ftsz Inhibitors ◽  
Novel Antibiotics

QSAR models, computer-aided drug design and the application of molecular docking were used to evaluate benzamide analogues as FtsZ inhibitors.

Ethanolamine: A Potential Promoiety with Additional Effects in the Brain

2020 ◽  
Vol 19 ◽  
Author(s):  
Asfree Gwanyanya ◽  
Christie Nicole Godsmark ◽  
Roisin Kelly-Laubscher
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Drug Design ◽  
Cell Signaling ◽  
Blood Brain Barrier ◽  
Brain Barrier ◽  
The Central Nervous System ◽  
Bioactive Molecule ◽  
Positive Functions ◽  
The Brain

Abstract: Ethanolamine is a bioactive molecule found in several cells, including those in the central nervous system (CNS). In the brain, ethanolamine and ethanolamine-related molecules have emerged as prodrug moieties that can promote drug movement across the blood-brain barrier. This improvement in the ability to target drugs to the brain may also mean that in the process ethanolamine concentrations in the brain are increased enough for ethanolamine to exert its own neurological ac-tions. Ethanolamine and its associated products have various positive functions ranging from cell signaling to molecular storage, and alterations in their levels have been linked to neurodegenerative conditions such as Alzheimer’s disease. This mini-review focuses on the effects of ethanolamine in the CNS and highlights the possible implications of these effects for drug design.

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

scholarly journals In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening

2019 ◽  
Vol 9 (1) ◽  
pp. 84-92 ◽  
Author(s):  
Adib Ghaleb ◽  
Adnane Aouidate ◽  
Mohammed Bouachrine ◽  
Tahar Lakhlifi ◽  
Abdelouhid Sbai
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
In Silico ◽  
3D Qsar ◽  
Structure Activity Relationship ◽  
Aryl Halides ◽  
Activity Relationship ◽  
Computer Aided Drug Design ◽  
Structure Activity ◽  
Computer Aided

Purpose: In this review, a set of aryl halides analogs were identified as potent checkpoint kinase1 (Chk1) inhibitors through a series of computer-aided drug design processes, to develop modelswith good predictive ability, highlight the important interactions between the ligand and theChk1 receptor protein and determine properties of the new proposed drugs as Chk1 inhibitorsagents.Methods: Three-dimensional quantitative structure–activity relationship (3D-QSAR) modeling,molecular docking and absorption, distribution, metabolism, excretion and toxicity (ADMET)approaches are used to determine structure activity relationship and confirm the stableconformation on the receptor pocket.Results: The statistical analysis results of comparative -molecular field analysis (CoMFA) andcomparative molecular similarity indices analysis (CoMSIA) models that employed for a trainingset of 24 compounds gives reliable values of Q2 (0.70 and 0.94, respectively) and R2 (0.68 and0.96, respectively).Conclusion: Computer–aided drug design tools used to develop models that possess goodpredictive ability, and to determine the stability of the observed and predicted molecules in thereceptor pocket, also in silico of pharmacokinetic (ADMET) results shows good properties andbioavailability for these new proposed Chk1 inhibitors agents.

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