Medicina de precisão do Hospital Israelita Albert Einstein

Computational strategies in the viral protease inhibitors for COVID-19 treatment

Currently, targeted and effective therapies for COVID-19 are still questioned and unsatisfactory clinically. Thus, the search for new compounds that promote effective treatments remains a very wide field.

Coronavirus, the etiologic agent of Severe Acute Respiratory Syndrome 2 (SARS-CoV-2), has also been identified as the cause of COVID-19 (Coronavirus Disease 2019), and therefore is largely responsible for the viral outbreak pneumonia started in Wuhan, China, between 2019 and 2020.

Currently, targeted and effective therapies are still questioned and unsatisfactory clinically, although associations between certain drugs are relatively successful. Thus, the search for new compounds that promote effective treatments remains a very wide field.

SBVS Methodology

In this context, the SBVS (Structure Based Virtual Screening) methodology is a computational approach used in the process of discovering new bioactive compounds from a commercial or in-house library. For this, the choice of the target is extremely important, as it has to be involved in fundamental processes for the COVID-19 virus  survival.

In this scenario view, the search for a target inhibitor, using the computer aided drug design methodology (CADD – Computer Aided-drug Design) aims to optimize this process. Thus, the present study will be carried out in the facilities of the  Pharmaceutical Sciences Faculty of the University of São Paulo (FCF-USP), in the laboratory coordinated by Prof. Dr. Mario H. Hirata. This way, a virtual screening process will be applied to search for compounds against the target: an essential protease for replication of SARS-CoV-2. Using bioactive compounds databases, including medicines approved by the FDA (Food and Drug Administration) and a FCF-USP bank of molecules previously planned for proteases, the promising compounds will be chosen based on some criteria. They are:

  • Economic accessibility;
  • Adverse effects tolerated by the patient;
  • Use by people with the most diverse genetic profiles;
  • The feasibility of oral administration (drug, tablet or capsule).

Therefore, this study may lead to the rapid discovery of new drugs with therapeutic potential in response to Covid-19; for which drugs or vaccines are not yet available.

About the author:

Glaucio Monteiro Ferreira is a postdoctoral researcher at IDCP (Instituto Dante Pazzanese de Cardiologia) and Ph.D. in Medicinal Chemistry (2018) at FCF-USP. He has experience in rational drug planning, using computational techniques and enzymatic kinetics.

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