Computer-Aided Drug Design: Structure-Activity Relationships of Delta Opioid Ligands

Drug design is a costly and difficult process. Drug must fulfill several criteria of being active, nontoxic and bioavailable. The conventional way of synthesizing drugs is a monotonous process. But computer aided drug design is a proficient way to overcome the tedious process of conventional method. Drugs can be designed computationally by structure or target based drug designing (SBDD). This review summarizes the methods of structure based drug design, usage of related softwares and a case study that explores to find a suitable drug (lead) molecule for the mutated state of H-Ras protein in order to prevent complex formation with Raf protein.Keywords: computer aided drug design; structure based drug design; Ras-proteinDOI: http://dx.doi.org/10.3126/njb.v2i1.5680Nepal Journal of Biotechnology Jan.2012, Vol.2(1): 53-61

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

Advanced Pharmaceutical Bulletin ◽

10.15171/apb.2019.011 ◽

2019 ◽

Vol 9 (1) ◽

pp. 84-92 ◽

Cited By ~ 1

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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Computer-aided drug design: the role of quantitative structure-property, structure-activity and structure-metabolism relationships (QSPR, QSAR, QSMR)

Drugs of the Future ◽

10.1358/dof.2002.027.06.856934 ◽

2002 ◽

Vol 27 (6) ◽

pp. 577 ◽

Cited By ~ 39

Author(s):

P. Buchwald ◽

N. Bodor

Keyword(s):

Drug Design ◽

Quantitative Structure ◽

Structure Property ◽

Computer Aided Drug Design ◽

Structure Activity ◽

Computer Aided

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Structure–activity relationship analysis of a series of nonsteroidal analogues as androgen receptor antagonists

New Journal of Chemistry ◽

10.1039/d0nj04204h ◽

2021 ◽

Author(s):

Miao Yuan ◽

Ping Cheng ◽

Shuping Zhang

Keyword(s):

Androgen Receptor ◽

Drug Design ◽

Large Scale ◽

Activity Relationship ◽

Computer Aided Drug Design ◽

Design Technology ◽

Relationship Analysis ◽

Structure Activity ◽

Computer Aided ◽

Androgen Receptor Antagonists

Computer-aided drug design technology was used to screen drugs in large-scale and to accelerate the progress of drug design of nonsteroidal compounds deriving from the hybridization of FDA-approved Enzalutamide and Abiraterone.

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