Structure-based approaches applied to the study of pharmaceutical relevant targets

Computer Aided Drug Design/Discovery methods became complementary to traditional and modern drug discovery approaches. Indeed CADD is useful to improve and speed up the detection and the optimization of bioactive molecules. The present study is focused on the application of structure-based approaches to the study of pharmaceutical relevant targets. The introduction provides a quick overview on the fundamentals of computational chemistry and structure-based methods, while in the successive chapters the main targets investigated through these methods are treated. In particular we focused our attention on Reverse Transcriptase of HIV-1, Monoamine oxidase B and VP35 of Ebola virus. The last chapter is dedicated to the validation of covalent docking performed with Autodock.

Grantor dc:publisher

Università degli Studi di Cagliari

Year dc:date

2016

Author dc:creator

• BIANCO, GIULIA

• docking
• modellazione molecolare
• molecular dynamics
• molecular modeling
• riconoscimento molecolare
• screening virtuale
• virtual screening
• Settore CHIM/08 - Chimica Farmaceutica

Statement dc:rights

• info:eu-repo/semantics/openAccess
• license:Non specificato

Language dc:language

eng

Handle dc:identifier

http://hdl.handle.net/11584/266709

OAI identifier oai:identifier

oai:iris.unica.it:11584/266709