TY - JOUR KW - Molecular Docking KW - Phytodrugs KW - Aroeira Honey KW - Neglected Diseases AU - de Souza VMM AU - do N. Costa GE AU - dos S. Silva RF AU - Ramos RM AU - de Sá ÉRA AB - The use of natural products has been gaining a lot of attention in recent years, among them organic honey, with its high phenolic content, has great potential in fighting diseases. The Aroeira-do-Sertão (Astronium urundeuva) is a tree that, when it blooms, is pollinated by bees and produces a honey rich in nutrients that is widely used by the population to treat flu and other symptoms. Leprosy and tuberculosis are two of the main neglected diseases that occur frequently in underdeveloped countries, where a large part of the population is vulnerable to contagion and treatment is often ineffective. Such diseases can cause several symptoms such as motor loss and major respiratory complications in patients. Recent research shows a great interest of the pharmaceutical industry in the production of medicines and in the fight against these diseases, opening a great opportunity for studies to present satisfactory results. The present study seeks to carry out an in-silico investigation of the main constituents of Aroeira honey, performing pharmacokinetic predictions through ADME-Tox platforms. From molecular docking, simulations were performed with the proteins ML2640c, PknA and PknB, in which the ligands Quercetin (-8.8 kcal/mol), Ellagic acid (-8.3 kcal/mol) and Luteolin (-8.1 kcal/mol) present the best binding affinities with important amino acid residues of the catalytic site. In addition, anticarcinogenic, anti-inflammatory and antibacterial activities were predicted for these compounds, but more in-depth studies, such as in vitro and in vivo assays, are necessary to prove the biological activity of these molecules. BT - Molecular Modeling Connect DO - 10.69709/molmodc.2024.113103 IS - 1 LA - ENG M3 - Article N2 - The use of natural products has been gaining a lot of attention in recent years, among them organic honey, with its high phenolic content, has great potential in fighting diseases. The Aroeira-do-Sertão (Astronium urundeuva) is a tree that, when it blooms, is pollinated by bees and produces a honey rich in nutrients that is widely used by the population to treat flu and other symptoms. Leprosy and tuberculosis are two of the main neglected diseases that occur frequently in underdeveloped countries, where a large part of the population is vulnerable to contagion and treatment is often ineffective. Such diseases can cause several symptoms such as motor loss and major respiratory complications in patients. Recent research shows a great interest of the pharmaceutical industry in the production of medicines and in the fight against these diseases, opening a great opportunity for studies to present satisfactory results. The present study seeks to carry out an in-silico investigation of the main constituents of Aroeira honey, performing pharmacokinetic predictions through ADME-Tox platforms. From molecular docking, simulations were performed with the proteins ML2640c, PknA and PknB, in which the ligands Quercetin (-8.8 kcal/mol), Ellagic acid (-8.3 kcal/mol) and Luteolin (-8.1 kcal/mol) present the best binding affinities with important amino acid residues of the catalytic site. In addition, anticarcinogenic, anti-inflammatory and antibacterial activities were predicted for these compounds, but more in-depth studies, such as in vitro and in vivo assays, are necessary to prove the biological activity of these molecules. PB - Scifiniti Publishing PY - 2024 SP - 1 EP - 24 T2 - Molecular Modeling Connect TI - In Silico Investigation of the Constituents of Aroeira Honey (Astronium urundeuva) and the Binding Affinity with Important Proteins of M. leprae and M. tuberculosis UR - https://scifiniti.com/uploads/articles/202409260607211.pdf VL - 1 SN - 3006-9084 ER -