Browsing by Author "Montes-Grajales D."

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In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection
(Elsevier B.V., 2020) Montes-Grajales D.; Puerta-Guardo H.; Espinosa D.A.; Harris E.; Caicedo-Torres W.; Olivero-Verbel J.; Martínez-Romero E.
Arboviral diseases caused by dengue (DENV), Zika (ZIKV) and chikungunya (CHIKV) viruses represent a major public health problem worldwide, especially in tropical areas where millions of infections occur every year. The aim of this research was to identify candidate molecules for the treatment of these diseases among the drugs currently available in the market, through in silico screening and subsequent in vitro evaluation with cell culture models of DENV and ZIKV infections. Numerous pharmaceutical compounds from antibiotics to chemotherapeutic agents presented high in silico binding affinity for the viral proteins, including ergotamine, antrafenine, natamycin, pranlukast, nilotinib, itraconazole, conivaptan and novobiocin. These five last compounds were tested in vitro, being pranlukast the one that exhibited the best antiviral activity. Further in vitro assays for this compound showed a significant inhibitory effect on DENV and ZIKV infection of human monocytic cells and human hepatocytes (Huh-7 cells) with potential abrogation of virus entry. Finally, intrinsic fluorescence analyses suggest that pranlukast may have some level of interaction with three viral proteins of DENV: envelope, capsid, and NS1. Due to its promising results, suitable accessibility in the market and reduced restrictions compared to other pharmaceuticals; the anti-asthmatic pranlukast is proposed as a drug candidate against DENV, ZIKV, and CHIKV, supporting further in vitro and in vivo assessment of the potential of this and other lead compounds that exhibited good affinity scores in silico as therapeutic agents or scaffolds for the development of new drugs against arboviral diseases. © 2019 Elsevier B.V.
Occurrence of personal care products as emerging chemicals of concern in water resources: A review
(Elsevier B.V., 2017) Montes-Grajales D.; Fennix Agudelo, Mary Andrea; Miranda-Castro W.
Personal care products (PCPs) are a diverse group of common household substances used for health, beauty and cleaning purposes. These include disinfectants, fragrances, insect repellents, preservatives and UV filters, among others. Some of them are considered chemicals of emerging concern due to their presence and negative impact on aquatic ecosystems, specially related to endocrine disruption and reproductive disorders. The entry of those chemicals to water bodies occurs mainly through the sewage effluents from wastewater treatment plants due to their incomplete or inefficient removal. The purpose of this review was to collect and analyze data about the incidence and concentrations of PCPs reported as emerging pollutants in different water matrices, including wastewater influents and effluents. Our database is composed of 141 articles with information about 72 PCPs recorded as emerging pollutants in 30 countries, in concentrations ranging from 0.029 ng/L to 7.811 × 106 ng/L. Fragrances, antiseptics and sunscreens were the most reported groups. As expected, the largest number of PCPs documented as emerging pollutants were found in wastewater treatment plant effluents with a total of 64 compounds, compared to 43 in surface water and 23 in groundwater, which evidence the anthropological contribution of PCPs to water bodies. These molecules were found in all the continents, however, there is a lack of information regarding the presence of emerging pollutants from PCPs in developing countries. Therefore, we suggest further efforts in assessing the occurrence and concentrations of these chemicals in those areas. © 2017 Elsevier B.V.