Use of ensemble docking to repurpose drugs to fight Zika infections

webinar

Wed, 20 Mar 2019, 16:00 CET (Berlin)

Dr. Gustavo Seabra, Assistant Professor, Federal University of Pernambuco, Brazil

Use of ensemble docking to repurpose drugs to fight Zika infections

Zika is a disease caused by the flavivirus Zika Virus (ZIKV), causing mostly mild symptoms such as fever, rash, head­aches, joint and muscle pain and conjunctivitis. It has received renewed attention in the last years due to the 2015 outbreak in South America, which revealed its ability to also cause fetal malformation and Guillain-Barré Syndrome.

Most efforts against Zika and related infections focus on efforts to generate a vaccine or eradicate the urban vec­tor, the mosquito Aedes aegypti, which is also responsible for transmission of other arboviruses such as Dengue, Yellow Fever and Chikungunya. However, once infected, there is no specific medicine available to com­bat the virus, and the options are restricted to symptomatic treatment.

One alternative to a long drug development program, which can take over 10 years with no guarantee of reach­ing a candidate, is to repurpose already available drugs to combat other diseases. In this webinar a recent effort will be shown in which Molecular Dynamics and Docking simulations were combined to scan a database of FDA-approved drugs for molecules that could potentially be used to fight Zika infection.

Current news

A Milestone with Our Pioneering Partner: REAL Space Crosses 100 Billion
October 14, 2026 13:51 CEST
Crossing the 100 Billion Mark REAL Space has entered the 100+ billion era. The October update brings Enamine’s Chemical Space to 113,699,103,092 virtual product molecules, opening up an even larger collection of make-on-demand chemistry for your drug discovery projects. Built from 211,806 building blocks and 161 chemical reactions, implemented as...
Read on
category
Software
Make It Double! — SeeSAR and HPSee Updates
October 14, 2026 08:00 CEST
The SeeSAR 15.1 and HPSee 2.4 Updates SeeSAR 15.1 ‘Apollo’ and HPSee 2.4 ‘Electra’ are here! The double release brings per-synthon estimates of extension result counts to Chemical Space Docking and new reference-molecule support and automatic best-spot selection to Activity Spotter. Alongside these additions, faster molecule transfers and more flexible...
Read on
Entering The Trillion Era: AMBrosia Update
October 7, 2026 13:24 CEST
More chemistry. Trillions of possibilities. AMBrosia enters its third version with more than 2.4 trillion virtual product molecules. Developed in close collaboration with Ambinter (a brand of Greenpharma), the expanded Chemical Space combines 313,777 building blocks through 54 chemical reactions, implemented as 131 technical reactions, opening up a wealth of...
Read on