scholarly journals Introductory Chapter: Molecular Docking and Molecular Dynamics Techniques to Achieve Rational Drug Design

2019 ◽  
Author(s):  
Amalia Stefaniu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Drug Design ◽  
Rational Drug Design ◽  
Rational Drug

Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design

2012 ◽  
Vol 8 (7) ◽  
pp. 2204-2214 ◽  
Author(s):  
Rima Chaudhuri ◽  
Oliver Carrillo ◽  
Charles Anthony Laughton ◽  
Modesto Orozco
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Drug Design ◽  
Rational Drug Design ◽  
Essential Dynamics ◽  
Rational Drug

Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drug Design

2018 ◽  
pp. 1-16
Author(s):  
Panagiotis Lagarias ◽  
Youness Elkhou ◽  
Jayson Vedad ◽  
Athina Konstantinidi ◽  
Adam A. Profit ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Drug Design ◽  
Molecular Dynamics Simulations ◽  
Rational Drug Design ◽  
Rational Drug ◽  
Bioactive Molecule ◽  
Dynamics Simulations

Computer-Assisted Design of Thiophene-Indole Hybrids as Leishmanial Agents

2020 ◽  
Vol 20 (19) ◽  
pp. 1704-1719
Author(s):  
Mayara Barbalho Félix ◽  
Rodrigo Santos Aquino de Araújo ◽  
Renata Priscila Costa Barros ◽  
Carlos Alberto de Simone ◽  
Raiza Raianne Luz Rodrigues ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Prediction Models ◽  
Quantitative Structure Activity Relationship ◽  
Rational Drug Design ◽  
Computer Assisted ◽  
Leishmanicidal Activity ◽  
Rational Drug ◽  
Antileishmanial Activities ◽  
New Compounds

Background: Chemoinformatics has several applications in the field of drug design, helping to identify new compounds against a range of ailments. Among these are Leishmaniasis, effective treatments for which are currently limited. Objective: To construct new indole 2-aminothiophene molecules using computational tools and to test their effectiveness against Leishmania amazonensis (sp.). Methods: Based on the chemical structure of thiophene-indol hybrids, we built regression models and performed molecular docking, and used these data as bases for design of 92 new molecules with predicted pIC50 and molecular docking. Among these, six compounds were selected for the synthesis and to perform biological assays (leishmanicidal activity and cytotoxicity). Results: The prediction models and docking allowed inference of characteristics that could have positive influences on the leishmanicidal activity of the planned compounds. Six compounds were synthesized, one-third of which showed promising antileishmanial activities, with IC50 ranging from 2.16 and 2.97 μM (against promastigote forms) and 0.9 and 1.71 μM (against amastigote forms), with selectivity indexes (SI) of 52 and 75. Conclusion: These results demonstrate the ability of Quantitative Structure-Activity Relationship (QSAR)-based rational drug design to predict molecules with promising leishmanicidal potential, and confirming the potential of thiophene-indole hybrids as potential new leishmanial agents.

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