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.

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.

scholarly journals An Approach of Computer-Aided Drug Design (CADD) Tools for In Silico Pharmaceutical Drug Design and Development

2017 ◽  
Vol 4 (2) ◽  
pp. 60-71 ◽  
Author(s):  
Injamul Hoque ◽  
◽  
Arkendu Chatterjee ◽  
Somenath Bhattacharya ◽  
Raj Biswas ◽  
...  
Keyword(s):  
Drug Design ◽  
In Silico ◽  
Design And Development ◽  
Computer Aided Drug Design ◽  
Pharmaceutical Drug ◽  
Computer Aided

Role of Molecular Docking in Computer-Aided Drug Design and Development

2016 ◽  
pp. 1-28
Author(s):  
Rahul Agarwal ◽  
Ashutosh Singh ◽  
Subhabrata Sen
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Protein Binding ◽  
Design And Development ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Drug Designing ◽  
Near Future

Molecular Docking is widely used in CADD (Computer-Aided Drug Designing), SBDD (Structure-Based Drug Designing) and LBDD (Ligand-Based Drug Designing). It is a method used to predict the binding orientation of one molecule with the other and used for any kind of molecule based on the interaction like, small drug molecule with its protein target, protein – protein binding or a DNA – protein binding. Docking is very much popular technique due to its reliable prediction properties. This book chapter will provide an overview of diverse docking methodologies present that are used in drug design and development. There will be discussion on several case studies, pertaining to each method, followed by advantages and disadvantages of the discussed methodology. It will typically aim professionals in the field of cheminformatics and bioinformatics, both in academia and in industry and aspiring scientists and students who want to take up this as a profession in the near future. We will conclude with our opinion on the effectiveness of this technology in the future of pharmaceutical industry.

Development of novel therapeutics for the treatment of glaucoma based on actin-binding kinase inhibition – in silico approach

2020 ◽  
Vol 44 (17) ◽  
pp. 6923-6931 ◽  
Author(s):  
Maja Zivkovic ◽  
Marko Zlatanovic ◽  
Nevena Zlatanovic ◽  
Jasmina Djordjevic Jocic ◽  
Mladjan Golubović ◽  
...  
Keyword(s):  
Drug Design ◽  
In Silico ◽  
Actin Binding ◽  
Qsar Modeling ◽  
Computer Aided Drug Design ◽  
Kinase Inhibition ◽  
Novel Therapeutics ◽  
Computer Aided ◽  
Glaucoma Treatment

QSAR modeling with computer-aided drug design were used for the in silico development of novel therapeutics for glaucoma treatment.

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

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