Abstract
Ebola is a disease caused by viruses of the ebolavirus genus that cause hemorrhagic fever with high human mortality. Symptoms of the infection include fever, headache, joint pain, diarrhea, vomiting and stomach pain. Unfortunately, there is still no effective treatment for this disease. This work aimed to perform a virtual screening of candidates with EBOV GP inhibition potential based on pharmacophores of 4 structures from the literature. The selected candidates underwent ADME analysis and later calculations of HOMO, LUMO and electrostatic potential map. 50 structures were obtained and after selection based on their ADME characteristics only 4 candidates were chosen. In the molecular anchoring process, the structure that presented the best binding energy was ZINC12 with -4.44 kcal.mol-1 and enzyme inhibition constant Ki equal to 555.9 µM. This result is fundamental, as it will subsidize other researches such as in vitro studies, or even application in real samples.
Highlights
Ebola is a disease caused by viruses of the ebolavirus genus that cause headache, joint and muscle pain, diarrhea, vomiting, stomach pain
2.1 Molecule selection and computational calculations The structures of 4 drugs (Table 1) that present studies related to inhibition of Ebolavirus infections (Ren; Zhao; Fry; Stuart, 2018) were selected through the DRUGBANK (Wishart et al, 2018) server to serve as a basis for pharmacophore modeling
3.1 Pharmacophore Modeling and Virtual Screening After molecular optimization, the pharmacophore model of drug structures was obtained through alignment and evaluation by the PharmaGist server, which presented a score of 4.815
Summary
Ebola is a disease caused by viruses of the ebolavirus genus that cause headache, joint and muscle pain, diarrhea, vomiting, stomach pain. These viruses were discovered in the 1970s and are part of the Filoviridae family, infectious viruses such as Marburg and Cueva-virus This family is known for its filamentous characteristics (Figure 1), are negative strand RNA viruses (Rougeron et al, 2015; Towner et al, 2007), are highly pathogenic and are classified as “risk class 4” of according to the World Health Organization (WHO) (World Health Organization, 2020; Mali & Chaudhari, 2019; Baize et al, 2014; Feldmann & Geisbertet, 2011)
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