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In silico study of thiophenic heterocycles against Staphylococcus aureus targets
* 1, 2 , 3 , 3 , 3, 4 , 5 , 3 , 3, 6
1  Postgraduate Program in Bioactive Natural and Synthetic Products, Federal University of Paraíba, Castelo Branco - João Pessoa - Brazil.
2  Postgraduate Program in Chemistry - Federal Rural University of Pernambuco - UFRPE - Recife - PE.
3  Federal University of Paraíba, Health Sci. Center, 50670-910, João Pessoa, PB, Brazil
4  Molecular Modeling Laboratory, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA
5  Specialization Course in Aesthetics and Cosmetics - Integrated Center for Technology and Research - CINTEP, Rua Deputado Geraldo Mariz, 849, Tambauzinho, João Pessoa - PB, CEP 58042-060
6  Teaching and Research Management - University Hospital, Federal University of Paraíba, João Pessoa, PB, Brazil

  1. aureus is a spherical gram-positive bacterium commonly found on the skin, its infection can cause various health problems in various parts of the body, its milder infection can cause folliculitis, itchy skin, temporary alopecia and seborrheic wax accumulation. in the skin. In addition, infections can compromise beyond the skin, at its most severe stage, other organs such as the liver, pancreas, brain and heart. Due to the bacterial resistance of this microorganism, many researchers are looking for new antibacterial drugs to fight S. aureus, so, the insertion of heterocyclic in medicinal chemistry has been growing every year, due to its great capacity and versatility against several diseases, presenting antimicrobial activities, viral, retroviral, tumoral and others. This work consists of a computational study of a series of thiophenic heterocycles against 5 targets of the S. aureus bacterium, and it is possible to point them out as prototypes to new bactericidal drugs. For this 30 molecules were initially submitted to a prediction model of biological activity developed in KNIME Analytics Platform 3.8 against the organism of the bacterium under study, the approved molecules were imported into the software Osiris DataWarrior 5.0 for analysis of 4 parameters of cytotoxicity (mutagenicity, carcinogenicity, toxic effect on the reproductive system and skin irritability) where only non-hazardous molecules were considered in any of the above parameters, and molecular docking was performed to calculate the energies of total ligand-receptor interactions with all chosen proteins. (PDB ID 5ZNJ and PDB ID 6N1X) and rank thiophenics tested with some bactericidal drugs used as controls in this study. Thus, after the conclusion of this study it was possible to conclude that the thiophenic compounds tested may present antibacterial activity against Staphylococcus aureus according to the in silico results shown in this work.
Keywords: Staphylococcus aureus, in silico, molecular docking, prediction model, cytotoxicity risks.