https://repositorio.ufpb.br/jspui/handle/tede/338 PGBIOTECM Fri, 02 Oct 2026 19:44:17 GMT 2026-10-02T19:44:17Z https://repositorio.ufpb.br/jspui/handle/123456789/39311 Título: Busca farmacofórica baseada em grupos químicos identifica moléculas que sugerem atividade contra proteínas de Mycobacterium tuberculosis Autor(es): Goncalves, Rayra Mirella Rodrigues Orientador: Folador, Edson Luiz Abstract: Tuberculosis remains one of the leading causes of death from infectious diseases worldwide, further aggravated by the emergence of multidrug-resistant strains of Mycobacterium tuberculosis and by the therapeutic limitations of currently available drugs. In this context, the present study aimed to perform a pharmacophore-based search to identify molecules with potential activity against M. tuberculosis proteins through an integrated computational approach combining ligand-based virtual screening (LBVS), structure-based virtual screening (SBVS), molecular docking, protein–ligand interaction analysis, and in sílico pharmacokinetic evaluation. Initially, 228 analogs of first-line anti-tuberculosis drugs were identified in the PubChem database. In parallel, 3,246 protein structures were retrieved from the Protein Data Bank and subsequently refined after exclusion based on structural similarity. Cavity analysis using fpocket resulted in 4,081 pockets with a druggability score ≥ 0.5, which were subjected to molecular docking with the selected analogs, totaling 63,219 evaluated complexes. Interaction characterization using PLIP enabled the identification of relevant chemical groups, which were employed to construct pharmacophore models applied in the PHARMIT platform, leading to the screening of 117,198 molecules. ADMET evaluation demonstrated that a significant portion of the compounds exhibited pharmacokinetic profiles predictively superior to those of reference drugs. Among the best-ranked complexes were proteins involved in essential metabolic pathways, such as thymidylate kinase, enoyl-ACP reductase, and anthranilate phosphoribosyltransferase. In addition, interactions not previously described in the literature suggest that the screened ligands may explore alternative regions of active sites, expanding the possibilities for the rational design of innovative inhibitors. The incorporation of druggability criteria, Lipinski’s rules, and ADMET analysis allowed refinement of compounds with greater potential for progression within the drug development pipeline. The results indicate that the integrated strategy employed is effective in identifying promising candidates, providing a rational basis for future experimental validation and contributing to the development of new therapeutic alternatives against tuberculosis. Editor: Universidade Federal da Paraíba Tipo: Dissertação Wed, 25 Mar 2026 00:00:00 GMT https://repositorio.ufpb.br/jspui/handle/123456789/39311 2026-03-25T00:00:00Z https://repositorio.ufpb.br/jspui/handle/123456789/38275 Título: Bactérias endofíticas na produção de biomassa e potencial teórico de etanol do sorgo sacarino (Sorghum bicolor, L.) em condições de estresse salino Autor(es): Nascimento, Marta Maria Amâncio do Orientador: Salinas, Cosme Rafael Martinez Abstract: The sweet sorghum is an alternative for the production of ethanol and biomass in areas that have water deficit, and/or salinity that restrict agricultural activity for showing tolerance to these abiotic stresses. Endophytic bacteria have been indicated as a factor of production in various cultures to confer nutritional, hormonal advantages, among others that result in promoting growth of plants (PGPB). Objective of this work is to evaluate the potential of endophytic bacteria as a factor of production of sorghum under saline and non- saline conditions. An experimental model was established in the laboratory to select cultivars of sorghum and sorghum PGPB with stress and without salt stress. Cultivars were selected from 13 genotypes (Sorghum bicolor: Rio, BR 501, BR 506, Roma, Ramada, Tale, Theis, Willey, Wray, IPA 467-4-2, SF-15, IPA 8602502 and, S. sudanense: Sudan- 4202) cultured (30 d) in nutrient solution containing 8 and 75 mM NaCl. Three cultivars were tolerant (IPA 8602502, Rio, Tale and BR 501) and two susceptible (Ramada and Wray). The Wray cv. was used for selecting PGPB (isolated from sugarcane). The IPACC8, IPACC9 (Herbaspirillum seropedicae) and IPACC12 (Azoarcus sp.) isolates were selected and evaluated with reference strains (BR11192 and BR11175). The three isolates attenuate the effect of salinity on water consumption of Wray. Without salt stress, some endophytes promoted biomass production in shoots (BR11192) or root (IPACC12 and IPACC8). The IPACC12 induced more hydrated plants. Endophytes were field tested with Wray and IPA 467-4-2 cultivars grown in saline and non saline soils. The fertilization with N (+N) or without N (-N) were controls. Juice production in +N, IPACC9 and IPACC12, promoted the highest theoretical ethanol (>14.9 m3 ∙ha-1 ) achieved in -N (9.7 m3 ∙ha-1 ) and, TEP promoted by IPACC12 was higher (1703 L∙ha-1 ) than –N (908 L∙ha-1 ), however, the TEP was intermediate in the other treatments (±1259 L∙ha-1 ) in non-saline soils. In saline soil, BR11175 showed higher biomass yield (28.8 Mg∙ha-1 ) than –N (20.9 Mg∙ha-1 ), however, not differ to +N (±25.36 Mg∙ha-1 ). Juice yields and TEP, treatments did not differ (±9.03 m3 ∙ha-1 and ±830.2 L∙ha-1 ). Adaptability analysis of PGPB effect over soil conditions showed stable effects on juice production and TEP. IPACC12 promotes the production of juice and TEP in sweet sorghum at least equivalent to N fertilization over soil condition. Editor: Universidade Federal da Paraíba Tipo: Tese Wed, 12 Nov 2014 00:00:00 GMT https://repositorio.ufpb.br/jspui/handle/123456789/38275 2014-11-12T00:00:00Z https://repositorio.ufpb.br/jspui/handle/123456789/38274 Título: Bactérias diazotróficas endofíticas na cultura do sorgo sacarino [Sorghum bicolor (L.) Moench]: estratégias de isolamento, promoção do crescimento e mitigação de estresses de salinidade e nitrogênio Autor(es): Nascimento, Carlos Vinícius Carvalho do Orientador: Salinas, Cosme Rafael Martínez Abstract: Diazotrophic bacteria convert atmospheric N2 into ammonia through biological fixation, presenting other attributes related to plant growth promoting (PGP), such as indoleacetic acid production (IAA), phosphate solubilization, 1-aminocyclopropane-1-carboxylate activity (ACC), which contribute to the attenuation of environmental stresses. Therefore, they serve as a promising, sustainable, and low-cost alternative for the increase of plant productivity and expansion of sorghum (Sorghum bicolor) in the Northeast, Brazil. In the first stage, the PGP activity and abiotic stress attenuation in sorghum were evaluated by isolates of Achromobacter xylosoxidans and Enterobacter bugandensis, from sugarcane stalks in the Zona da Mata of the state of Paraíba. Simple inocula were effective (Duncan's test; p≤0.05) under nitrogen stress condition (2 mM). Co-inoculation were not more effective than simple inoculums under N stress, however, they presented a PGP competence under double stress condition (2 mM N + 75 mM NaCl). In the second stage, were isolated and characterized 103 new diazotrophs (from stem and leaves) of three sorghum cultivars (BRS 506; IPA 467-4-2; SF-15) in three regions (Zona da Mata, Agreste, Sertão) in the state of Pernambuco, using five isolation media (JNFb; NFb; LGI; LGI-P; JMV). Fourteen species were obtained, belonging to the genera Pseudomonas (16 isolates), Pantoea (54), Agrobacterium (9), Sphingomonas (12), Herbaspirillum (10), Acinetobacter (1) and Serratia (1), being Pantoea the most widespread. Non-metric multidimensional scaling showed that region was the most important factor (PERMANOVA: p=0.004) shaping the diazotrophic communities. The Sertão communities presented lower structural diversity, with predominance of Pantoea. In the Zona da Mata and Agreste communities, Pseudomonas, Pantoea and Agrobacterium predominated. Although a conserved core has been observed for the production of IAA and halotolerance, Dunn's test (p≤0.05) showed that: a) Sertão communities present high IAA productions (~3.11 μM·h-1 ) and are predominantly halotolerant and halophytic, whereas communities Zona da Mata and Agreste were specialized in the metabolization of ACC; b) JMV and LGI-P media accessed communities with, respectively, high production of IAA (3.04 μM·h-1 ) and phosphate solubilization (IS = 2.96); c) communities of BRS 506 cultivar were superior in the production of IAA (2.68 μM·h-1 ) and solubilization of phosphate (IS = 2.14), being predominantly halotolerant and halophytes. Spearman’s correlations indicated parameters related to soil salinity (exchangeable Na+ and K + , CEC, S value, PES, EC) that influence the abundance of some species. In the third stage, PGP sorghum trials (cv. Wray) showed that isolates from Sertão and Agreste were more promising, which induced greater efficiency of vegetal water consumption. Increased root (BR; 85.8%) and shoot (BS; 38.6%) biomass production in the condition of simple stress (3 mM N) were induced by Agrobacterium pusense ICS2 and TCI2, respectively. In the condition of double stress (3 mM N + 75 mM NaCl), the highest production in BR (108.1%) and BS (75.4%) were induced by Pseudomonas oryzihabitans CFS2 and Pantoea stewartii subsp. indologenes TFB1. The results indicate that the use of JMV and LGI-P for isolation, BRS 506 as a host plant, can be a good alternative for the access of putative endophytes from Sertão soils with high PGP potential, particularly for sorghum. Editor: Universidade Federal da Paraíba Tipo: Tese Wed, 27 Feb 2019 00:00:00 GMT https://repositorio.ufpb.br/jspui/handle/123456789/38274 2019-02-27T00:00:00Z https://repositorio.ufpb.br/jspui/handle/123456789/37754 Título: Potencial antidiabético do ácido ferúlico em modelo experimental - uma revisão integrativa Autor(es): Sousa, Monike de Orientador: Vieira, Giciane Carvalho Abstract: Diabetes mellitus is a metabolic disorder characterized by hyperglycemia from defects in insulin secretion, insulin action or both. The increased amount of glucose in the blood causes energy deprivation for the cells. Type 1 diabetes mellitus and type 2 diabetes mellitus are the most common types of diabetes, however, there is gestational diabetes mellitus and two other specific types of diabetes. This disease is a global epidemic and its numbers increase exponentially each year. In addition to hyperglycemia, diabetes causes several complications affecting almost all tissues and over time can lead to serious complications. Ferulic acid is a phenolic acid found in several vegetables and known for its antioxidant properties, anti-inflammatory and antidiabetic potential. The present work was carried out through a literature review on the most recent results of the use of ferulic acid in the treatment of diabetes. Therefore, a search and survey of publications involving diabetes and the use of ferulic acid was carried out in the SCIELO databases - Scientific Electronic Library online, PubMed and BVS - Virtual Health Library. For compose the sample of selected articles, the following inclusion factors were applied: articles in Portuguese, English or Spanish; that remaining in full and portraying the use of ferulic acid as a potential antidiabetic in an experimental model with rats. The exclusion factors: articles that do not assess the hypoglycemic activity of the substance; research published and indexed outside the period from 2016 to 2021. The sample consisted of a total of 6 articles. Studies have shown possible ways to explain the antidiabetic mechanism of ferulic acid, including the inhibitory activity of peroxiredoxin 1, its effect against cellular stress and action in diabetic neuropathy. Ferulic acid is used not only for hyperglycemic control, but also to improve and prevent some complications of diabetes. Therefore, ferulic acid proves to be a promising substance in the study of the treatment of diabetes mellitus. The studies show possible pathways for the antidiabetic mechanism of ferulic acid, including its inhibitory activity against peroxiredoxin 1, its effect against cellular stress and how it also acted in diabetic neuropathy. Through this research we noticed that ferulic acid is used not only for hyperglycemic control, but also to improve and prevent some complications of diabetes. This demonstrates a wide range of options for studying this promissory substance. Editor: Universidade Federal da Paraíba Tipo: Dissertação Wed, 28 Sep 2022 00:00:00 GMT https://repositorio.ufpb.br/jspui/handle/123456789/37754 2022-09-28T00:00:00Z